ML-323

CAT: 0127-BUP06035-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP06035-04Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1572414-83-5

Synonyms

ML323

Purity

=98%

Smiles

CC(C)c1ccccc1-c1ncc(C)c(NCc2ccc(cc2)-n2ccnn2)n1

Chemical Information

ML323

CAS Number	1572414-83-5
PubChem CID	60167849
IUPAC Name	5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
Molecular Formula	C23H24N6
Molecular Weight	384.5
XLogP	4.6
Topological Polar Surface Area	68.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	29
Formal Charge	0
Complexity	492

SMILES

CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=C4C(C)C

InChI

InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)

InChIKey

VUIRVWPJNKZOSS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1572414-83-5

CID: 60167849

Formula: C23H24N6

MW: 384.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	384.5
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	384.20624479
Monoisotopic Mass	384.20624479
Topological Polar Surface Area	68.5 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	492
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes