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

C17H22ClN7O — CID 136953974

IUPAC2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCCc2c1nc(N1CCN(Cc3nccc(Cl)n3)CC1)[nH]c2=O
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/h4-5H,2-3,6-11H2,1H3,(H,21,22,26)
InChIKeyHRUWZYLXSAQFEL-UHFFFAOYSA-N
MW375.86 g/mol
LogP0.92
Rot. Bonds3

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

2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (PubChem CID 136953974) 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-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
PubChem CID136953974
Molecular FormulaC17H22ClN7O
Molecular Weight375.86 g/mol
Exact Mass375.16
IUPAC Name2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCCc2c1nc(N1CCN(Cc3nccc(Cl)n3)CC1)[nH]c2=O
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/h4-5H,2-3,6-11H2,1H3,(H,21,22,26)
InChIKeyHRUWZYLXSAQFEL-UHFFFAOYSA-N
XLogP0.92
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (CID 136953974) is 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-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-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one is CN1CCCc2c1nc(N1CCN(Cc3nccc(Cl)n3)CC1)[nH]c2=O.
What is the InChIKey of 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
The InChIKey is HRUWZYLXSAQFEL-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/h4-5H,2-3,6-11H2,1H3,(H,21,22,26).
What are the key properties of 2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one?
2-[4-[(4-chloropyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one has a molecular weight of 375.86 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 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-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136953974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).