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

C16H17ClN4O2 — CID 136869371

IUPAC2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCN1C[C@@H](c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)CC1=O
InChIInChI=1S/C16H17ClN4O2/c1-21-9-11(6-15(21)23)13-7-14(22)20-16(19-13)18-8-10-4-2-3-5-12(10)17/h2-5,7,11H,6,8-9H2,1H3,(H2,18,19,20,22)/t11-/m0/s1
InChIKeyWCFHSJHQVQBCBG-NSHDSACASA-N
MW332.79 g/mol
LogP1.98
Rot. Bonds4

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

2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136869371) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136869371
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCN1C[C@@H](c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)CC1=O
InChIInChI=1S/C16H17ClN4O2/c1-21-9-11(6-15(21)23)13-7-14(22)20-16(19-13)18-8-10-4-2-3-5-12(10)17/h2-5,7,11H,6,8-9H2,1H3,(H2,18,19,20,22)/t11-/m0/s1
InChIKeyWCFHSJHQVQBCBG-NSHDSACASA-N
XLogP1.98
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881846
4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136860894
4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136673401
2-[(2-chlorophenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 135764107
4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride
CID 171669139
2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136682273
8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493329
4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136910407
4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136860896
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-(2,6-dichlorophenyl)-1-methylpyrrolidin-2-one
CID 22759477

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 136869371) is 2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one is CN1C[C@@H](c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)CC1=O.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is WCFHSJHQVQBCBG-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-21-9-11(6-15(21)23)13-7-14(22)20-16(19-13)18-8-10-4-2-3-5-12(10)17/h2-5,7,11H,6,8-9H2,1H3,(H2,18,19,20,22)/t11-/m0/s1.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 332.79 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136869371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).