[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone

C21H19ClN4O — CID 56666999

IUPAC[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccncn1
InChIInChI=1S/C21H19ClN4O/c1-14-10-19(15-4-2-5-16(22)11-15)24-12-17(14)20-6-3-9-26(20)21(27)18-7-8-23-13-25-18/h2,4-5,7-8,10-13,20H,3,6,9H2,1H3
InChIKeyMHQXHRTWLNONSD-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.48
Rot. Bonds3

About [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone

[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone (PubChem CID 56666999) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone
PubChem CID56666999
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccncn1
InChIInChI=1S/C21H19ClN4O/c1-14-10-19(15-4-2-5-16(22)11-15)24-12-17(14)20-6-3-9-26(20)21(27)18-7-8-23-13-25-18/h2,4-5,7-8,10-13,20H,3,6,9H2,1H3
InChIKeyMHQXHRTWLNONSD-UHFFFAOYSA-N
XLogP4.48
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 56663555
[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-cyclobutylmethanone
CID 56673929
[2-[4-(3-chlorophenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 53379502
(2-methylpyrimidin-4-yl)-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
CID 124978935
[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone
CID 110135482
(3-methyl-2-pyridinyl)-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
CID 124953337
[5-(3-chlorophenyl)-1,2-oxazol-4-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 59170111
(3-chlorophenyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 47380034
(4-chloro-2-pyridinyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methanone
CID 95175114
[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 95816109
[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]-(6-methylpyrimidin-4-yl)methanone
CID 97326313
[(2S)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134611816

Frequently Asked Questions

What is the IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone (CID 56666999) is [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone is Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccncn1.
What is the InChIKey of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone?
The InChIKey is MHQXHRTWLNONSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-14-10-19(15-4-2-5-16(22)11-15)24-12-17(14)20-6-3-9-26(20)21(27)18-7-8-23-13-25-18/h2,4-5,7-8,10-13,20H,3,6,9H2,1H3.
What are the key properties of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone?
[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone has a molecular weight of 378.86 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 56666999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).