2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

C22H25ClN4O3 — CID 110250730

IUPAC2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)ncc1C(N)=O
InChIInChI=1S/C22H25ClN4O3/c1-14-18(19(24)28)12-25-20(26-14)15-6-9-27(13-15)21(29)22(7-10-30-11-8-22)16-2-4-17(23)5-3-16/h2-5,12,15H,6-11,13H2,1H3,(H2,24,28)
InChIKeyKUXLBSBPQQDRHY-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.60
Rot. Bonds4

About 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 110250730) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID110250730
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)ncc1C(N)=O
InChIInChI=1S/C22H25ClN4O3/c1-14-18(19(24)28)12-25-20(26-14)15-6-9-27(13-15)21(29)22(7-10-30-11-8-22)16-2-4-17(23)5-3-16/h2-5,12,15H,6-11,13H2,1H3,(H2,24,28)
InChIKeyKUXLBSBPQQDRHY-UHFFFAOYSA-N
XLogP2.60
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250665
2-[1-[3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 110250732
4-[1-(4-chlorophenyl)cyclobutanecarbonyl]morpholine-2-carboxamide
CID 60607124
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxamide
CID 56813691
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
CID 126810716
[1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 78778814
2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110088672
2-[1-(2-methoxyacetyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 110088774
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone;hydrochloride
CID 119409853
2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110088679
[1-(4-chlorophenyl)cyclobutyl]-(3-methylpiperidin-1-yl)methanone
CID 59277648

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide (CID 110250730) is 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide is Cc1nc(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)ncc1C(N)=O.
What is the InChIKey of 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is KUXLBSBPQQDRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-14-18(19(24)28)12-25-20(26-14)15-6-9-27(13-15)21(29)22(7-10-30-11-8-22)16-2-4-17(23)5-3-16/h2-5,12,15H,6-11,13H2,1H3,(H2,24,28).
What are the key properties of 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110250730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).