4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide

C25H28BrN5O — CID 1027669

IUPAC4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCCN(C(=O)Nc3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C25H28BrN5O/c1-18-23(17-20-7-4-3-5-8-20)24(28-19(2)27-18)30-13-6-14-31(16-15-30)25(32)29-22-11-9-21(26)10-12-22/h3-5,7-12H,6,13-17H2,1-2H3,(H,29,32)
InChIKeyLACMIZLZAIPLPP-UHFFFAOYSA-N
MW494.44 g/mol
LogP5.19
Rot. Bonds4

About 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide

4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 1027669) has the molecular formula C25H28BrN5O and a molecular weight of 494.44 g/mol. Its IUPAC name is 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
PubChem CID1027669
Molecular FormulaC25H28BrN5O
Molecular Weight494.44 g/mol
Exact Mass493.15
IUPAC Name4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCCN(C(=O)Nc3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C25H28BrN5O/c1-18-23(17-20-7-4-3-5-8-20)24(28-19(2)27-18)30-13-6-14-31(16-15-30)25(32)29-22-11-9-21(26)10-12-22/h3-5,7-12H,6,13-17H2,1-2H3,(H,29,32)
InChIKeyLACMIZLZAIPLPP-UHFFFAOYSA-N
XLogP5.19
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4199042
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3,4-difluorophenyl)-1,4-diazepane-1-carboxamide
CID 1027678
N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3505739
N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 1027582
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 42775208
N-benzyl-4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazine-1-carboxamide
CID 4232627
N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 1029964
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide
CID 1027694
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 1027646
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3,5-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3660741
N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4141793
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4191800

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide (CID 1027669) is 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide is Cc1nc(C)c(Cc2ccccc2)c(N2CCCN(C(=O)Nc3ccc(Br)cc3)CC2)n1.
What is the InChIKey of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is LACMIZLZAIPLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O/c1-18-23(17-20-7-4-3-5-8-20)24(28-19(2)27-18)30-13-6-14-31(16-15-30)25(32)29-22-11-9-21(26)10-12-22/h3-5,7-12H,6,13-17H2,1-2H3,(H,29,32).
What are the key properties of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide?
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 494.44 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 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)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 1027669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).