4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

C23H26N4O2 — CID 136860729

IUPAC4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCOc1cc(C)ccc1CN1CCCC[C@H]1c1cc(=O)[nH]c(-c2ccncc2)n1
InChIInChI=1S/C23H26N4O2/c1-16-6-7-18(21(13-16)29-2)15-27-12-4-3-5-20(27)19-14-22(28)26-23(25-19)17-8-10-24-11-9-17/h6-11,13-14,20H,3-5,12,15H2,1-2H3,(H,25,26,28)/t20-/m0/s1
InChIKeyDPQSMUWHDBKORN-FQEVSTJZSA-N
MW390.49 g/mol
LogP3.88
Rot. Bonds5

About 4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 136860729) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID136860729
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCOc1cc(C)ccc1CN1CCCC[C@H]1c1cc(=O)[nH]c(-c2ccncc2)n1
InChIInChI=1S/C23H26N4O2/c1-16-6-7-18(21(13-16)29-2)15-27-12-4-3-5-20(27)19-14-22(28)26-23(25-19)17-8-10-24-11-9-17/h6-11,13-14,20H,3-5,12,15H2,1-2H3,(H,25,26,28)/t20-/m0/s1
InChIKeyDPQSMUWHDBKORN-FQEVSTJZSA-N
XLogP3.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 136860729) is 4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is COc1cc(C)ccc1CN1CCCC[C@H]1c1cc(=O)[nH]c(-c2ccncc2)n1.
What is the InChIKey of 4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is DPQSMUWHDBKORN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-6-7-18(21(13-16)29-2)15-27-12-4-3-5-20(27)19-14-22(28)26-23(25-19)17-8-10-24-11-9-17/h6-11,13-14,20H,3-5,12,15H2,1-2H3,(H,25,26,28)/t20-/m0/s1.
What are the key properties of 4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 390.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136860729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).