4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C16H17Cl2N3O — CID 136760193

IUPAC4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CCN(Cc3cccc(Cl)c3Cl)C2)cc(=O)[nH]1
InChIInChI=1S/C16H17Cl2N3O/c1-10-19-14(7-15(22)20-10)11-5-6-21(8-11)9-12-3-2-4-13(17)16(12)18/h2-4,7,11H,5-6,8-9H2,1H3,(H,19,20,22)
InChIKeyAGWBORIBHBBASL-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.37
Rot. Bonds3

About 4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136760193) has the molecular formula C16H17Cl2N3O and a molecular weight of 338.24 g/mol. Its IUPAC name is 4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136760193
Molecular FormulaC16H17Cl2N3O
Molecular Weight338.24 g/mol
Exact Mass337.07
IUPAC Name4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CCN(Cc3cccc(Cl)c3Cl)C2)cc(=O)[nH]1
InChIInChI=1S/C16H17Cl2N3O/c1-10-19-14(7-15(22)20-10)11-5-6-21(8-11)9-12-3-2-4-13(17)16(12)18/h2-4,7,11H,5-6,8-9H2,1H3,(H,19,20,22)
InChIKeyAGWBORIBHBBASL-UHFFFAOYSA-N
XLogP3.37
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136816521
2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136763695
4-[(3R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136762318
4-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763679
4-[1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760213
4-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763677
4-[(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763705
2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136782802
2-methyl-4-[(3S)-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706475
2-methyl-4-[(3R)-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706476
2-methyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136715602
4-[(3R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136706500

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136760193) is 4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C2CCN(Cc3cccc(Cl)c3Cl)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is AGWBORIBHBBASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O/c1-10-19-14(7-15(22)20-10)11-5-6-21(8-11)9-12-3-2-4-13(17)16(12)18/h2-4,7,11H,5-6,8-9H2,1H3,(H,19,20,22).
What are the key properties of 4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 338.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136760193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).