[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone

C25H26ClN3O — CID 134790942

IUPAC[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3nc(C(C)C)nc(-c4ccc(Cl)cc4)c3CC2)cc1
InChIInChI=1S/C25H26ClN3O/c1-16(2)24-27-22-13-15-29(25(30)19-6-4-17(3)5-7-19)14-12-21(22)23(28-24)18-8-10-20(26)11-9-18/h4-11,16H,12-15H2,1-3H3
InChIKeyAKKLWLCQYPHQRB-UHFFFAOYSA-N
MW419.96 g/mol
LogP5.47
Rot. Bonds3

About [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone

[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone (PubChem CID 134790942) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone
PubChem CID134790942
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC Name[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3nc(C(C)C)nc(-c4ccc(Cl)cc4)c3CC2)cc1
InChIInChI=1S/C25H26ClN3O/c1-16(2)24-27-22-13-15-29(25(30)19-6-4-17(3)5-7-19)14-12-21(22)23(28-24)18-8-10-20(26)11-9-18/h4-11,16H,12-15H2,1-3H3
InChIKeyAKKLWLCQYPHQRB-UHFFFAOYSA-N
XLogP5.47
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone
CID 134788812
[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone
CID 134794191
cyclopropyl-[4-(4-methoxyphenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 134791716
1-[4-(4-fluorophenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 66616333
4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134787660
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
CID 134788690
CID 134788690
cyclopentyl-[4-(4-hydroxyphenyl)-2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 137299170
(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462065
[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 133409488
[2-cyclopropyl-4-(4-hydroxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone
CID 137299036
(4-chlorophenyl)-[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 4273923

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone (CID 134790942) is [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCc3nc(C(C)C)nc(-c4ccc(Cl)cc4)c3CC2)cc1.
What is the InChIKey of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone?
The InChIKey is AKKLWLCQYPHQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-16(2)24-27-22-13-15-29(25(30)19-6-4-17(3)5-7-19)14-12-21(22)23(28-24)18-8-10-20(26)11-9-18/h4-11,16H,12-15H2,1-3H3.
What are the key properties of [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone?
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone has a molecular weight of 419.96 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 134790942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).