5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one

C17H20ClN3O — CID 136915021

IUPAC5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2cccc([C@@H](C)N3CCCC3)c2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C17H20ClN3O/c1-11(21-8-3-4-9-21)13-6-5-7-14(10-13)16-15(18)17(22)20-12(2)19-16/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,19,20,22)/t11-/m1/s1
InChIKeyFREKTVHZHRQLPL-LLVKDONJSA-N
MW317.82 g/mol
LogP3.56
Rot. Bonds3

About 5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one

5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 136915021) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one
PubChem CID136915021
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2cccc([C@@H](C)N3CCCC3)c2)c(Cl)c(=O)[nH]1
InChIInChI=1S/C17H20ClN3O/c1-11(21-8-3-4-9-21)13-6-5-7-14(10-13)16-15(18)17(22)20-12(2)19-16/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,19,20,22)/t11-/m1/s1
InChIKeyFREKTVHZHRQLPL-LLVKDONJSA-N
XLogP3.56
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-imidazole
CID 95124127
6-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-quinazoline-2,4-dione
CID 95120206
2-methyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 121495759
2-methyl-6-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 126425290
4,6-dimethyl-2-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyridine-3-carboxamide
CID 95125725
3-methyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridine
CID 50959459
N,N-dimethyl-3-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyrazin-2-amine
CID 95133357
2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 122565779
4,6-dimethoxy-2-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine
CID 125442859
1,3,6-trimethyl-5-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine-2,4-dione
CID 95120369
2,8-dimethyl-6-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 126451324
4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 50980934

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one (CID 136915021) is 5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one is Cc1nc(-c2cccc([C@@H](C)N3CCCC3)c2)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is FREKTVHZHRQLPL-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-11(21-8-3-4-9-21)13-6-5-7-14(10-13)16-15(18)17(22)20-12(2)19-16/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,19,20,22)/t11-/m1/s1.
What are the key properties of 5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one?
5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 317.82 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136915021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).