[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone

C23H19ClF3N3O — CID 134795008

IUPAC[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H19ClF3N3O/c1-14-28-20-11-13-30(22(31)16-2-6-17(7-3-16)23(25,26)27)12-10-19(20)21(29-14)15-4-8-18(24)9-5-15/h2-9H,10-13H2,1H3
InChIKeyNEJPNIZOQLPVRJ-UHFFFAOYSA-N
MW445.87 g/mol
LogP5.37
Rot. Bonds2

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

[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 134795008) has the molecular formula C23H19ClF3N3O and a molecular weight of 445.87 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID134795008
Molecular FormulaC23H19ClF3N3O
Molecular Weight445.87 g/mol
Exact Mass445.12
IUPAC Name[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C23H19ClF3N3O/c1-14-28-20-11-13-30(22(31)16-2-6-17(7-3-16)23(25,26)27)12-10-19(20)21(29-14)15-4-8-18(24)9-5-15/h2-9H,10-13H2,1H3
InChIKeyNEJPNIZOQLPVRJ-UHFFFAOYSA-N
XLogP5.37
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 49867423
4-chloro-N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)benzamide
CID 23027245
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-methyl-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281948
4-[4-(4-Chlorophenyl)pyrimidin-2-yl]benzamide
CID 27126517
N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide
CID 52943227
[4-(4-Chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134795172
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281817
US10150766, Example 54
CID 118949431
US10150766, Example 15
CID 118949665
2-(4-Chlorophenyl)-1-{4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-YL]piperazin-1-YL}ethan-1-one
CID 91892364
[4-(4-chlorophenyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone
CID 134787344
[4-(4-Chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134788878

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 134795008) is [4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of [4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is NEJPNIZOQLPVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O/c1-14-28-20-11-13-30(22(31)16-2-6-17(7-3-16)23(25,26)27)12-10-19(20)21(29-14)15-4-8-18(24)9-5-15/h2-9H,10-13H2,1H3.
What are the key properties of [4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 445.87 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134795008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).