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

C25H25ClN4 — CID 134787721

IUPAC4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccc(C#N)cc1)CC2
InChIInChI=1S/C25H25ClN4/c1-17(2)25-28-23-12-14-30(16-19-5-3-18(15-27)4-6-19)13-11-22(23)24(29-25)20-7-9-21(26)10-8-20/h3-10,17H,11-14,16H2,1-2H3
InChIKeyDOSQAAKTRKDJQP-UHFFFAOYSA-N
MW416.96 g/mol
LogP5.39
Rot. Bonds4

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

4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile (PubChem CID 134787721) has the molecular formula C25H25ClN4 and a molecular weight of 416.96 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile
PubChem CID134787721
Molecular FormulaC25H25ClN4
Molecular Weight416.96 g/mol
Exact Mass416.18
IUPAC Name4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile
SMILESCC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccc(C#N)cc1)CC2
InChIInChI=1S/C25H25ClN4/c1-17(2)25-28-23-12-14-30(16-19-5-3-18(15-27)4-6-19)13-11-22(23)24(29-25)20-7-9-21(26)10-8-20/h3-10,17H,11-14,16H2,1-2H3
InChIKeyDOSQAAKTRKDJQP-UHFFFAOYSA-N
XLogP5.39
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134787660
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylphenyl)methanone
CID 134790942
4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134792624
[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluorophenyl)methanone
CID 134788812
4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 43048630
4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile
CID 46206529
CID 134788690
CID 134788690
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-[[4-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133432654
4-(4-chlorophenyl)-2-ethyl-6-(3-methylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134795073
4-[[4-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 8681785

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile (CID 134787721) is 4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile is CC(C)c1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile?
The InChIKey is DOSQAAKTRKDJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4/c1-17(2)25-28-23-12-14-30(16-19-5-3-18(15-27)4-6-19)13-11-22(23)24(29-25)20-7-9-21(26)10-8-20/h3-10,17H,11-14,16H2,1-2H3.
What are the key properties of 4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile?
4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile has a molecular weight of 416.96 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 134787721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).