4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide

C25H28N4O3 — CID 110085080

IUPAC4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NC2CCCCC2)c(C2CCCN2C(=O)c2cc3ccccc3o2)n1
InChIInChI=1S/C25H28N4O3/c1-16-26-15-19(24(30)28-18-9-3-2-4-10-18)23(27-16)20-11-7-13-29(20)25(31)22-14-17-8-5-6-12-21(17)32-22/h5-6,8,12,14-15,18,20H,2-4,7,9-11,13H2,1H3,(H,28,30)
InChIKeyAJSFPLINGWOHMU-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.57
Rot. Bonds4

About 4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide

4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide (PubChem CID 110085080) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide
PubChem CID110085080
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide
SMILESCc1ncc(C(=O)NC2CCCCC2)c(C2CCCN2C(=O)c2cc3ccccc3o2)n1
InChIInChI=1S/C25H28N4O3/c1-16-26-15-19(24(30)28-18-9-3-2-4-10-18)23(27-16)20-11-7-13-29(20)25(31)22-14-17-8-5-6-12-21(17)32-22/h5-6,8,12,14-15,18,20H,2-4,7,9-11,13H2,1H3,(H,28,30)
InChIKeyAJSFPLINGWOHMU-UHFFFAOYSA-N
XLogP4.57
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-methyl-4-[1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]pyrimidine-5-carboxamide
CID 110248299
N-cyclohexyl-4-[(2R)-1-[3-(4-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2-methylpyrimidine-5-carboxamide
CID 92640451
4-[1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-N-cyclopropyl-2-methylpyrimidine-5-carboxamide
CID 110085100
1-benzofuran-2-yl-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94249820
4-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide
CID 124959856
1-benzofuran-2-yl-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95978326
N-benzyl-4-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-2-yl]-2-methylpyrimidine-5-carboxamide
CID 110085118
4-[1-(2-aminopyridine-3-carbonyl)pyrrolidin-2-yl]-N-benzyl-2-methylpyrimidine-5-carboxamide
CID 110085093
1-benzofuran-2-yl-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 2563679
N-[2-(cyclopentylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 17442222
1-benzofuran-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484568
N-cyclohexyl-4-[(2R)-1-(dimethylsulfamoyl)piperidin-2-yl]-2-methylpyrimidine-5-carboxamide
CID 92640403

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide (CID 110085080) is 4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide is Cc1ncc(C(=O)NC2CCCCC2)c(C2CCCN2C(=O)c2cc3ccccc3o2)n1.
What is the InChIKey of 4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide?
The InChIKey is AJSFPLINGWOHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16-26-15-19(24(30)28-18-9-3-2-4-10-18)23(27-16)20-11-7-13-29(20)25(31)22-14-17-8-5-6-12-21(17)32-22/h5-6,8,12,14-15,18,20H,2-4,7,9-11,13H2,1H3,(H,28,30).
What are the key properties of 4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide?
4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-N-cyclohexyl-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110085080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).