N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide

C25H27BrClN5O — CID 1027582

IUPACN-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(C(=O)Nc3ccccc3Br)CC2)n1
InChIInChI=1S/C25H27BrClN5O/c1-17-21(16-19-8-10-20(27)11-9-19)24(29-18(2)28-17)31-12-5-13-32(15-14-31)25(33)30-23-7-4-3-6-22(23)26/h3-4,6-11H,5,12-16H2,1-2H3,(H,30,33)
InChIKeyZKHUMOYZAVYZCE-UHFFFAOYSA-N
MW528.88 g/mol
LogP5.84
Rot. Bonds4

About N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide

N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide (PubChem CID 1027582) has the molecular formula C25H27BrClN5O and a molecular weight of 528.88 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
PubChem CID1027582
Molecular FormulaC25H27BrClN5O
Molecular Weight528.88 g/mol
Exact Mass527.11
IUPAC NameN-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(C(=O)Nc3ccccc3Br)CC2)n1
InChIInChI=1S/C25H27BrClN5O/c1-17-21(16-19-8-10-20(27)11-9-19)24(29-18(2)28-17)31-12-5-13-32(15-14-31)25(33)30-23-7-4-3-6-22(23)26/h3-4,6-11H,5,12-16H2,1-2H3,(H,30,33)
InChIKeyZKHUMOYZAVYZCE-UHFFFAOYSA-N
XLogP5.84
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.88
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3505739
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 1027646
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
CID 1027669
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3,5-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3660741
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4191800
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3,4-difluorophenyl)-1,4-diazepane-1-carboxamide
CID 1027678
4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42775146
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4116051
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4199042
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dichlorophenyl)-1,4-diazepane-1-carboxamide
CID 1027747
N-(2-ethylphenyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42664867
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide (CID 1027582) is N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide is Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(C(=O)Nc3ccccc3Br)CC2)n1.
What is the InChIKey of N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is ZKHUMOYZAVYZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClN5O/c1-17-21(16-19-8-10-20(27)11-9-19)24(29-18(2)28-17)31-12-5-13-32(15-14-31)25(33)30-23-7-4-3-6-22(23)26/h3-4,6-11H,5,12-16H2,1-2H3,(H,30,33).
What are the key properties of N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 528.88 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 1027582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).