1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine

C24H21N7OS — CID 170573993

IUPAC1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine
SMILESCN1CCC#CC1=O.c1ccc(-c2nc(-c3ccnc(NCc4ccncn4)n3)cs2)cc1
InChIInChI=1S/C18H14N6S.C6H7NO/c1-2-4-13(5-3-1)17-23-16(11-25-17)15-7-9-20-18(24-15)21-10-14-6-8-19-12-22-14;1-7-5-3-2-4-6(7)8/h1-9,11-12H,10H2,(H,20,21,24);3,5H2,1H3
InChIKeyPYSXSAZQUZCZPU-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.52
Rot. Bonds5

About 1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine

1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine (PubChem CID 170573993) has the molecular formula C24H21N7OS and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine
PubChem CID170573993
Molecular FormulaC24H21N7OS
Molecular Weight455.55 g/mol
Exact Mass455.15
IUPAC Name1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine
SMILESCN1CCC#CC1=O.c1ccc(-c2nc(-c3ccnc(NCc4ccncn4)n3)cs2)cc1
InChIInChI=1S/C18H14N6S.C6H7NO/c1-2-4-13(5-3-1)17-23-16(11-25-17)15-7-9-20-18(24-15)21-10-14-6-8-19-12-22-14;1-7-5-3-2-4-6(7)8/h1-9,11-12H,10H2,(H,20,21,24);3,5H2,1H3
InChIKeyPYSXSAZQUZCZPU-UHFFFAOYSA-N
XLogP3.52
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine (CID 170573993) is 1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine is CN1CCC#CC1=O.c1ccc(-c2nc(-c3ccnc(NCc4ccncn4)n3)cs2)cc1.
What is the InChIKey of 1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine?
The InChIKey is PYSXSAZQUZCZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6S.C6H7NO/c1-2-4-13(5-3-1)17-23-16(11-25-17)15-7-9-20-18(24-15)21-10-14-6-8-19-12-22-14;1-7-5-3-2-4-6(7)8/h1-9,11-12H,10H2,(H,20,21,24);3,5H2,1H3.
What are the key properties of 1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine?
1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine has a molecular weight of 455.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5-didehydro-2,3-dihydropyridin-6-one;4-(2-phenyl-1,3-thiazol-4-yl)-N-(pyrimidin-4-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 170573993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).