[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone

C21H19ClN4O — CID 56677263

IUPAC[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncnc1
InChIInChI=1S/C21H19ClN4O/c1-14-8-19(15-4-2-5-17(22)9-15)25-12-18(14)20-6-3-7-26(20)21(27)16-10-23-13-24-11-16/h2,4-5,8-13,20H,3,6-7H2,1H3
InChIKeyJRHLVCCOBYWPEE-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.48
Rot. Bonds3

About [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone

[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 56677263) 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-5-ylmethanone.

Molecular Properties

Compound Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
PubChem CID56677263
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncnc1
InChIInChI=1S/C21H19ClN4O/c1-14-8-19(15-4-2-5-17(22)9-15)25-12-18(14)20-6-3-7-26(20)21(27)16-10-23-13-24-11-16/h2,4-5,8-13,20H,3,6-7H2,1H3
InChIKeyJRHLVCCOBYWPEE-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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Frequently Asked Questions

What is the IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone (CID 56677263) is [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone is Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncnc1.
What is the InChIKey of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is JRHLVCCOBYWPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-14-8-19(15-4-2-5-17(22)9-15)25-12-18(14)20-6-3-7-26(20)21(27)16-10-23-13-24-11-16/h2,4-5,8-13,20H,3,6-7H2,1H3.
What are the key properties of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone?
[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-5-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-5-ylmethanone is sourced from PubChem (CID 56677263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).