4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

C25H28N4O2 — CID 134793359

IUPAC4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCOc1ccc(-c2nc(C(C)C)nc3c2CCN(C(=O)Nc2ccccc2)CC3)cc1
InChIInChI=1S/C25H28N4O2/c1-17(2)24-27-22-14-16-29(25(30)26-19-7-5-4-6-8-19)15-13-21(22)23(28-24)18-9-11-20(31-3)12-10-18/h4-12,17H,13-16H2,1-3H3,(H,26,30)
InChIKeyAWCSCSQZFKXFMM-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.91
Rot. Bonds4

About 4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 134793359) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
PubChem CID134793359
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCOc1ccc(-c2nc(C(C)C)nc3c2CCN(C(=O)Nc2ccccc2)CC3)cc1
InChIInChI=1S/C25H28N4O2/c1-17(2)24-27-22-14-16-29(25(30)26-19-7-5-4-6-8-19)15-13-21(22)23(28-24)18-9-11-20(31-3)12-10-18/h4-12,17H,13-16H2,1-3H3,(H,26,30)
InChIKeyAWCSCSQZFKXFMM-UHFFFAOYSA-N
XLogP4.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyphenyl)-2-methyl-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 134794013
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone
CID 134788812
N-(4-methoxyphenyl)-4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772166
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone
CID 134790942
N-(4-methoxyphenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 30938906
N-(4-methoxyphenyl)-4-[methyl(propyl)amino]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42787891
CID 134800585
CID 134800585
4-(4-chlorophenyl)-2-cyclopropyl-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 134794829
cyclopentyl-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 137299170
4-(4-methoxyphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 110637834
4-[cyano-(4-methoxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 110349977
(4-fluorophenyl)-[2-(4-methoxyphenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134792089

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (CID 134793359) is 4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is COc1ccc(-c2nc(C(C)C)nc3c2CCN(C(=O)Nc2ccccc2)CC3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is AWCSCSQZFKXFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17(2)24-27-22-14-16-29(25(30)26-19-7-5-4-6-8-19)15-13-21(22)23(28-24)18-9-11-20(31-3)12-10-18/h4-12,17H,13-16H2,1-3H3,(H,26,30).
What are the key properties of 4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-phenyl-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 134793359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).