2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide

C25H27N3O2 — CID 146066335

IUPAC2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2CCc3nc(-c4ccccc4)[nH]c(=O)c3CC2)c(C)c1
InChIInChI=1S/C25H27N3O2/c1-16-8-11-20(17(2)14-16)24(29)26-15-18-9-12-21-22(13-10-18)27-23(28-25(21)30)19-6-4-3-5-7-19/h3-8,11,14,18H,9-10,12-13,15H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyCUKPUXUYACFEFJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.98
Rot. Bonds4

About 2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide

2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide (PubChem CID 146066335) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide
PubChem CID146066335
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2CCc3nc(-c4ccccc4)[nH]c(=O)c3CC2)c(C)c1
InChIInChI=1S/C25H27N3O2/c1-16-8-11-20(17(2)14-16)24(29)26-15-18-9-12-21-22(13-10-18)27-23(28-25(21)30)19-6-4-3-5-7-19/h3-8,11,14,18H,9-10,12-13,15H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyCUKPUXUYACFEFJ-UHFFFAOYSA-N
XLogP3.98
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide with MolForge

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Related Compounds

3-methyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide
CID 146068294
4-methyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]-1,3-oxazole-5-carboxamide
CID 146066321
N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]cyclopentanecarboxamide
CID 146066311
N-[[2-(4-fluorophenyl)-4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl]methyl]-6-methylpyridine-3-carboxamide
CID 146066370
N-(cyclopropylmethyl)-6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 66497565
N-(2,4-dimethylphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648606
2,4-dimethyl-N-[(1-propan-2-ylazetidin-3-yl)methyl]benzamide
CID 178151169
N-[(1-acetylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 110736135
N-(cyclopropylmethyl)-4-(N-methylanilino)-2-(3-methylphenyl)pyrimidine-5-carboxamide
CID 42670889
6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943384
N-[(2-bromocyclohexyl)methyl]-2,4-dimethylbenzamide
CID 113275114
4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-8-carboxylic acid
CID 136900901

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide (CID 146066335) is 2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide is Cc1ccc(C(=O)NCC2CCc3nc(-c4ccccc4)[nH]c(=O)c3CC2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide?
The InChIKey is CUKPUXUYACFEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-16-8-11-20(17(2)14-16)24(29)26-15-18-9-12-21-22(13-10-18)27-23(28-25(21)30)19-6-4-3-5-7-19/h3-8,11,14,18H,9-10,12-13,15H2,1-2H3,(H,26,29)(H,27,28,30).
What are the key properties of 2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide?
2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide has a molecular weight of 401.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide is sourced from PubChem (CID 146066335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).