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

C16H17ClN4O2 — CID 136881846

IUPAC2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
SMILESCN1CC(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)
InChIKeyWCFHSJHQVQBCBG-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.98
Rot. Bonds4

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

2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one (PubChem CID 136881846) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
PubChem CID136881846
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
SMILESCN1CC(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)
InChIKeyWCFHSJHQVQBCBG-UHFFFAOYSA-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

7-[(2-Chloro-4-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665459
7-[(4-Chloro-2-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665457
7-(5-chloro-2-fluorobenzyl)-2-(dimethylamino)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665776
N-[(2-Chlorophenyl)methyl]-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-4-carboxamide
CID 16012066
2-[(4-chlorobenzyl)amino]-6-propyl-4(3H)-pyrimidinone
CID 135459609
7-[(4-Chloro-3-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665458
6-Benzyl-2-[(2-chlorophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136369989
2-(Benzylamino)-6-[(2-chlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383019
Imidazo(1,2-a)pyrimidine-6-carboxamide, 1,2,3,5-tetrahydro-N-butyl-2-(2-chlorophenyl)-1-methyl-5-oxo-
CID 3072193
2-chloro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-1,3-dihydropyrazol-3-yl]benzamide
CID 136030649
2-chloro-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methyl-1,3-dihydropyrazol-3-yl]benzamide
CID 136030774
7-[(3-Chloro-4-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665453

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one (CID 136881846) is 2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one is CN1CC(c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)CC1=O.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is WCFHSJHQVQBCBG-UHFFFAOYSA-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).
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one?
2-[(2-chlorophenyl)methylamino]-4-(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-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136881846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).