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

C17H20N4O2 — CID 136860894

IUPAC4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCc1ccc(CNc2nc([C@H]3CC(=O)N(C)C3)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H20N4O2/c1-11-3-5-12(6-4-11)9-18-17-19-14(8-15(22)20-17)13-7-16(23)21(2)10-13/h3-6,8,13H,7,9-10H2,1-2H3,(H2,18,19,20,22)/t13-/m0/s1
InChIKeyYFOQCXGFMYODQQ-ZDUSSCGKSA-N
MW312.37 g/mol
LogP1.64
Rot. Bonds4

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

4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136860894) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136860894
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
SMILESCc1ccc(CNc2nc([C@H]3CC(=O)N(C)C3)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H20N4O2/c1-11-3-5-12(6-4-11)9-18-17-19-14(8-15(22)20-17)13-7-16(23)21(2)10-13/h3-6,8,13H,7,9-10H2,1-2H3,(H2,18,19,20,22)/t13-/m0/s1
InChIKeyYFOQCXGFMYODQQ-ZDUSSCGKSA-N
XLogP1.64
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136860896
2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881846
2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136869371
4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136673401
2-[(4-methylphenyl)methylamino]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779642
2-cyclopropyl-4-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136973791
2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136682273
4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136910407
1-methyl-4-(4-methylphenyl)pyrrolidin-2-one
CID 71364641
4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 136850355
4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1H-pyrimidin-6-one
CID 136763251
4-[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-pyrazin-2-ylethylamino)-1H-pyrimidin-6-one
CID 136763258

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one (CID 136860894) is 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one is Cc1ccc(CNc2nc([C@H]3CC(=O)N(C)C3)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is YFOQCXGFMYODQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-3-5-12(6-4-11)9-18-17-19-14(8-15(22)20-17)13-7-16(23)21(2)10-13/h3-6,8,13H,7,9-10H2,1-2H3,(H2,18,19,20,22)/t13-/m0/s1.
What are the key properties of 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one?
4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 312.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136860894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).