2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C21H22ClN5O — CID 91456460

IUPAC2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCC1CN(c2nc(-c3ccncc3)cc(=O)n2C)C[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C21H22ClN5O/c1-14-12-27(13-19(24-14)15-3-5-17(22)6-4-15)21-25-18(11-20(28)26(21)2)16-7-9-23-10-8-16/h3-11,14,19,24H,12-13H2,1-2H3/t14?,19-/m1/s1
InChIKeyQHCXVOIMFSQWKI-JANGERMGSA-N
MW395.89 g/mol
LogP3.04
Rot. Bonds3

About 2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 91456460) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID91456460
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCC1CN(c2nc(-c3ccncc3)cc(=O)n2C)C[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C21H22ClN5O/c1-14-12-27(13-19(24-14)15-3-5-17(22)6-4-15)21-25-18(11-20(28)26(21)2)16-7-9-23-10-8-16/h3-11,14,19,24H,12-13H2,1-2H3/t14?,19-/m1/s1
InChIKeyQHCXVOIMFSQWKI-JANGERMGSA-N
XLogP3.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 91456460) is 2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is CC1CN(c2nc(-c3ccncc3)cc(=O)n2C)C[C@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is QHCXVOIMFSQWKI-JANGERMGSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-14-12-27(13-19(24-14)15-3-5-17(22)6-4-15)21-25-18(11-20(28)26(21)2)16-7-9-23-10-8-16/h3-11,14,19,24H,12-13H2,1-2H3/t14?,19-/m1/s1.
What are the key properties of 2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 395.89 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 91456460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).