2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one

C17H22ClN7O — CID 138374317

IUPAC2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCCC2C(=O)N=C(N3CCN(Cc4nccc(Cl)n4)CC3)N=C21
InChIInChI=1S/C17H22ClN7O/c1-23-6-2-3-12-15(23)21-17(22-16(12)26)25-9-7-24(8-10-25)11-14-19-5-4-13(18)20-14/h4-5,12H,2-3,6-11H2,1H3
InChIKeyPLMQUOWFRUQCIM-UHFFFAOYSA-N
MW375.86 g/mol
LogP0.88
Rot. Bonds2

About 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one

2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (PubChem CID 138374317) has the molecular formula C17H22ClN7O and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
PubChem CID138374317
Molecular FormulaC17H22ClN7O
Molecular Weight375.86 g/mol
Exact Mass375.16
IUPAC Name2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCCC2C(=O)N=C(N3CCN(Cc4nccc(Cl)n4)CC3)N=C21
InChIInChI=1S/C17H22ClN7O/c1-23-6-2-3-12-15(23)21-17(22-16(12)26)25-9-7-24(8-10-25)11-14-19-5-4-13(18)20-14/h4-5,12H,2-3,6-11H2,1H3
InChIKeyPLMQUOWFRUQCIM-UHFFFAOYSA-N
XLogP0.88
TPSA77.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

US9624218, Example 5
CID 138374296
US9624218, Example 15
CID 138374301
US9624218, Example 39
CID 138374315
US9624218, Example 1
CID 138374292
US9624218, Example 7
CID 138374297
US9624218, Example 10
CID 138374298
US9624218, Example 14
CID 138374300
US9624218, Example 17
CID 138374303
US9624218, Example 18
CID 138374304
1,3-Dimethyl-6-{3-[4-(pyrimidin-2-YL)piperazine-1-carbonyl]piperidin-1-YL}-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 53010397
1-(4-Ethylpiperazin-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone
CID 53189247
1-(4-Butylpiperazin-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone
CID 53189258

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (CID 138374317) is 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one is CN1CCCC2C(=O)N=C(N3CCN(Cc4nccc(Cl)n4)CC3)N=C21.
What is the InChIKey of 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The InChIKey is PLMQUOWFRUQCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O/c1-23-6-2-3-12-15(23)21-17(22-16(12)26)25-9-7-24(8-10-25)11-14-19-5-4-13(18)20-14/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one has a molecular weight of 375.86 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-4a,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138374317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).