2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide

C23H21ClN4O2 — CID 110088672

IUPAC2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(C(=O)c3ccccc3)C2)ncc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O2/c1-15-20(22(29)27-19-9-7-18(24)8-10-19)13-25-21(26-15)17-11-12-28(14-17)23(30)16-5-3-2-4-6-16/h2-10,13,17H,11-12,14H2,1H3,(H,27,29)
InChIKeyBJMSQFUGYVQUCQ-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.32
Rot. Bonds4

About 2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide

2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 110088672) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
PubChem CID110088672
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(C(=O)c3ccccc3)C2)ncc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O2/c1-15-20(22(29)27-19-9-7-18(24)8-10-19)13-25-21(26-15)17-11-12-28(14-17)23(30)16-5-3-2-4-6-16/h2-10,13,17H,11-12,14H2,1H3,(H,27,29)
InChIKeyBJMSQFUGYVQUCQ-UHFFFAOYSA-N
XLogP4.32
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 92636399
2-(1-benzoylpiperidin-4-yl)-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92639563
2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110088679
2-(1-benzoylpiperidin-2-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110247677
N-(4-chlorophenyl)-2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 92636404
4-methyl-2-[(3S)-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-phenylpyrimidine-5-carboxamide
CID 92639790
N-(4-chlorophenyl)-4-methyl-2-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250685
N-(4-chlorophenyl)-4-methyl-2-[1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 110084844
2-[(3S)-1-acetylpiperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92639808
2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110084840
N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250665
N-(4-chlorophenyl)-4-methyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110253222

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide (CID 110088672) is 2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide is Cc1nc(C2CCN(C(=O)c3ccccc3)C2)ncc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is BJMSQFUGYVQUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-15-20(22(29)27-19-9-7-18(24)8-10-19)13-25-21(26-15)17-11-12-28(14-17)23(30)16-5-3-2-4-6-16/h2-10,13,17H,11-12,14H2,1H3,(H,27,29).
What are the key properties of 2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110088672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).