4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one

C22H28N4O2 — CID 136860896

IUPAC4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCc1ccc(CNc2nc([C@H]3CC(=O)N(C4CCCCC4)C3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H28N4O2/c1-15-7-9-16(10-8-15)13-23-22-24-19(12-20(27)25-22)17-11-21(28)26(14-17)18-5-3-2-4-6-18/h7-10,12,17-18H,2-6,11,13-14H2,1H3,(H2,23,24,25,27)/t17-/m0/s1
InChIKeyQAWFVWYEMQZGSN-KRWDZBQOSA-N
MW380.49 g/mol
LogP3.34
Rot. Bonds5

About 4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one

4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136860896) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136860896
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCc1ccc(CNc2nc([C@H]3CC(=O)N(C4CCCCC4)C3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H28N4O2/c1-15-7-9-16(10-8-15)13-23-22-24-19(12-20(27)25-22)17-11-21(28)26(14-17)18-5-3-2-4-6-18/h7-10,12,17-18H,2-6,11,13-14H2,1H3,(H2,23,24,25,27)/t17-/m0/s1
InChIKeyQAWFVWYEMQZGSN-KRWDZBQOSA-N
XLogP3.34
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136860894
4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 136850355
2-(azepan-1-yl)-4-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881815
4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one
CID 136869344
2-cyclopropyl-4-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136973791
2-[(4-methylphenyl)methylamino]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779642
2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136869371
2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881846
4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136673401
1-cyclopentyl-4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
CID 45218579
(3R)-1-cyclohexyl-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40596002
1-cyclohexyl-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4246129

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one (CID 136860896) is 4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one is Cc1ccc(CNc2nc([C@H]3CC(=O)N(C4CCCCC4)C3)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is QAWFVWYEMQZGSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15-7-9-16(10-8-15)13-23-22-24-19(12-20(27)25-22)17-11-21(28)26(14-17)18-5-3-2-4-6-18/h7-10,12,17-18H,2-6,11,13-14H2,1H3,(H2,23,24,25,27)/t17-/m0/s1.
What are the key properties of 4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 380.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136860896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).