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

C22H27N3O2 — CID 136699234

IUPAC2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc([C@H]2CCCN(C(=O)C3(c4ccccc4)CCCC3)C2)cc(=O)[nH]1
InChIInChI=1S/C22H27N3O2/c1-16-23-19(14-20(26)24-16)17-8-7-13-25(15-17)21(27)22(11-5-6-12-22)18-9-3-2-4-10-18/h2-4,9-10,14,17H,5-8,11-13,15H2,1H3,(H,23,24,26)/t17-/m0/s1
InChIKeyIPAWXRXRWGNBAN-KRWDZBQOSA-N
MW365.48 g/mol
LogP3.30
Rot. Bonds3

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

2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136699234) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136699234
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc([C@H]2CCCN(C(=O)C3(c4ccccc4)CCCC3)C2)cc(=O)[nH]1
InChIInChI=1S/C22H27N3O2/c1-16-23-19(14-20(26)24-16)17-8-7-13-25(15-17)21(27)22(11-5-6-12-22)18-9-3-2-4-10-18/h2-4,9-10,14,17H,5-8,11-13,15H2,1H3,(H,23,24,26)/t17-/m0/s1
InChIKeyIPAWXRXRWGNBAN-KRWDZBQOSA-N
XLogP3.30
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one (CID 136699234) is 2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one is Cc1nc([C@H]2CCCN(C(=O)C3(c4ccccc4)CCCC3)C2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is IPAWXRXRWGNBAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16-23-19(14-20(26)24-16)17-8-7-13-25(15-17)21(27)22(11-5-6-12-22)18-9-3-2-4-10-18/h2-4,9-10,14,17H,5-8,11-13,15H2,1H3,(H,23,24,26)/t17-/m0/s1.
What are the key properties of 2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 365.48 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3S)-1-(1-phenylcyclopentanecarbonyl)piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136699234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).