2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one

C25H29N5O — CID 136673596

IUPAC2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESO=c1cc([C@H]2CCCN(Cc3ccccc3N3CCCC3)C2)nc(-c2ccccn2)[nH]1
InChIInChI=1S/C25H29N5O/c31-24-16-22(27-25(28-24)21-10-3-4-12-26-21)19-9-7-13-29(17-19)18-20-8-1-2-11-23(20)30-14-5-6-15-30/h1-4,8,10-12,16,19H,5-7,9,13-15,17-18H2,(H,27,28,31)/t19-/m0/s1
InChIKeyXCPGWFDZGAVLEQ-IBGZPJMESA-N
MW415.54 g/mol
LogP3.81
Rot. Bonds5

About 2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one

2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136673596) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136673596
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESO=c1cc([C@H]2CCCN(Cc3ccccc3N3CCCC3)C2)nc(-c2ccccn2)[nH]1
InChIInChI=1S/C25H29N5O/c31-24-16-22(27-25(28-24)21-10-3-4-12-26-21)19-9-7-13-29(17-19)18-20-8-1-2-11-23(20)30-14-5-6-15-30/h1-4,8,10-12,16,19H,5-7,9,13-15,17-18H2,(H,27,28,31)/t19-/m0/s1
InChIKeyXCPGWFDZGAVLEQ-IBGZPJMESA-N
XLogP3.81
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one (CID 136673596) is 2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one is O=c1cc([C@H]2CCCN(Cc3ccccc3N3CCCC3)C2)nc(-c2ccccn2)[nH]1.
What is the InChIKey of 2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is XCPGWFDZGAVLEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N5O/c31-24-16-22(27-25(28-24)21-10-3-4-12-26-21)19-9-7-13-29(17-19)18-20-8-1-2-11-23(20)30-14-5-6-15-30/h1-4,8,10-12,16,19H,5-7,9,13-15,17-18H2,(H,27,28,31)/t19-/m0/s1.
What are the key properties of 2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one?
2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 415.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136673596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).