[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone

C25H26Cl2N4O — CID 1027225

IUPAC[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)n1
InChIInChI=1S/C25H26Cl2N4O/c1-17-23(13-19-7-4-3-5-8-19)24(29-18(2)28-17)30-9-6-10-31(12-11-30)25(32)20-14-21(26)16-22(27)15-20/h3-5,7-8,14-16H,6,9-13H2,1-2H3
InChIKeyJVHZGEVIAAQFFY-UHFFFAOYSA-N
MW469.42 g/mol
LogP5.34
Rot. Bonds4

About [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone

[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone (PubChem CID 1027225) has the molecular formula C25H26Cl2N4O and a molecular weight of 469.42 g/mol. Its IUPAC name is [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
PubChem CID1027225
Molecular FormulaC25H26Cl2N4O
Molecular Weight469.42 g/mol
Exact Mass468.15
IUPAC Name[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)n1
InChIInChI=1S/C25H26Cl2N4O/c1-17-23(13-19-7-4-3-5-8-19)24(29-18(2)28-17)30-9-6-10-31(12-11-30)25(32)20-14-21(26)16-22(27)15-20/h3-5,7-8,14-16H,6,9-13H2,1-2H3
InChIKeyJVHZGEVIAAQFFY-UHFFFAOYSA-N
XLogP5.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone?
The IUPAC name of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone (CID 1027225) is [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone.
What is the SMILES notation for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone?
The canonical SMILES for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone is Cc1nc(C)c(Cc2ccccc2)c(N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)n1.
What is the InChIKey of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone?
The InChIKey is JVHZGEVIAAQFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O/c1-17-23(13-19-7-4-3-5-8-19)24(29-18(2)28-17)30-9-6-10-31(12-11-30)25(32)20-14-21(26)16-22(27)15-20/h3-5,7-8,14-16H,6,9-13H2,1-2H3.
What are the key properties of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone?
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone has a molecular weight of 469.42 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone is sourced from PubChem (CID 1027225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).