[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone

C15H13Cl2N3O — CID 123984314

IUPAC[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2ccc(Cl)c(Cl)c2)ncn1)N1CCCC1
InChIInChI=1S/C15H13Cl2N3O/c16-11-4-3-10(7-12(11)17)13-8-14(19-9-18-13)15(21)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6H2
InChIKeyXKJJUICVCAWTSA-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.69
Rot. Bonds2

About [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone

[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 123984314) has the molecular formula C15H13Cl2N3O and a molecular weight of 322.19 g/mol. Its IUPAC name is [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID123984314
Molecular FormulaC15H13Cl2N3O
Molecular Weight322.19 g/mol
Exact Mass321.04
IUPAC Name[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2ccc(Cl)c(Cl)c2)ncn1)N1CCCC1
InChIInChI=1S/C15H13Cl2N3O/c16-11-4-3-10(7-12(11)17)13-8-14(19-9-18-13)15(21)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6H2
InChIKeyXKJJUICVCAWTSA-UHFFFAOYSA-N
XLogP3.69
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminopiperidin-1-yl)-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]methanone
CID 71292463
6-(pyrrolidine-1-carbonyl)pyrimidine-4-carboxylic acid
CID 83707447
[6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 144544678
4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one
CID 71282679
[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-(3,3-dimethyl-2H-indol-1-yl)methanone
CID 67218545
6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid
CID 162772506
(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyrimidin-4-yl)methanone
CID 24969033
azepan-1-yl-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]methanone
CID 109348696
methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate
CID 67218962
6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide
CID 71282654
methyl 2-[[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]amino]acetate
CID 71282712
1-[4-[6-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109341019

Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (CID 123984314) is [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc(-c2ccc(Cl)c(Cl)c2)ncn1)N1CCCC1.
What is the InChIKey of [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XKJJUICVCAWTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O/c16-11-4-3-10(7-12(11)17)13-8-14(19-9-18-13)15(21)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6H2.
What are the key properties of [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 322.19 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 123984314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).