2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one

C18H24N4O — CID 136898186

IUPAC2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCC(Nc3ccccc3)CC2)n1
InChIInChI=1S/C18H24N4O/c1-13-12-17(23)21-18(19-13)14(2)22-10-8-16(9-11-22)20-15-6-4-3-5-7-15/h3-7,12,14,16,20H,8-11H2,1-2H3,(H,19,21,23)/t14-/m0/s1
InChIKeyCCTJEKKGBAFQSS-AWEZNQCLSA-N
MW312.42 g/mol
LogP2.72
Rot. Bonds4

About 2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one

2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136898186) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136898186
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCC(Nc3ccccc3)CC2)n1
InChIInChI=1S/C18H24N4O/c1-13-12-17(23)21-18(19-13)14(2)22-10-8-16(9-11-22)20-15-6-4-3-5-7-15/h3-7,12,14,16,20H,8-11H2,1-2H3,(H,19,21,23)/t14-/m0/s1
InChIKeyCCTJEKKGBAFQSS-AWEZNQCLSA-N
XLogP2.72
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(Morpholin-4-Yl)-6-Oxo-1,6-Dihydropyrimidin-2-Yl]-N-Phenylacetamide
CID 135566741
6-Amino-2-(4-phenyl-1-piperazinyl)-4-pyrimidinol
CID 135400065
3-[Cyclohexyl(methyl)amino]-1,2-dihydroquinoxalin-2-one
CID 2409060
3-(4-methylpiperazin-1-yl)quinoxalin-2(1H)-one
CID 12686479
2-[1-methyl-4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-N-phenylacetamide
CID 49854121
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
CID 135417602
(E)-2-cyano-N-ethyl-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 1834567
5,6-dimethyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 135465150
5-ethyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 135491371
3-(2-Aminoethylamino)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
CID 59450961
1-(1-Cyclooctylpiperidin-4-yl)-3-(prop-2-enylamino)quinoxalin-2-one
CID 59450998
N-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]acetamide
CID 59451017

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one (CID 136898186) is 2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@H](C)N2CCC(Nc3ccccc3)CC2)n1.
What is the InChIKey of 2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is CCTJEKKGBAFQSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-12-17(23)21-18(19-13)14(2)22-10-8-16(9-11-22)20-15-6-4-3-5-7-15/h3-7,12,14,16,20H,8-11H2,1-2H3,(H,19,21,23)/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one?
2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 312.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136898186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).