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

C25H27Cl2N5O — CID 3505739

IUPACN-(4-chlorophenyl)-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)Nc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C25H27Cl2N5O/c1-17-23(16-19-4-6-20(26)7-5-19)24(29-18(2)28-17)31-12-3-13-32(15-14-31)25(33)30-22-10-8-21(27)9-11-22/h4-11H,3,12-16H2,1-2H3,(H,30,33)
InChIKeyRBBDATMHUVCNHB-UHFFFAOYSA-N
MW484.43 g/mol
LogP5.74
Rot. Bonds4

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

N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide (PubChem CID 3505739) has the molecular formula C25H27Cl2N5O and a molecular weight of 484.43 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
PubChem CID3505739
Molecular FormulaC25H27Cl2N5O
Molecular Weight484.43 g/mol
Exact Mass483.16
IUPAC NameN-(4-chlorophenyl)-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)Nc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C25H27Cl2N5O/c1-17-23(16-19-4-6-20(26)7-5-19)24(29-18(2)28-17)31-12-3-13-32(15-14-31)25(33)30-22-10-8-21(27)9-11-22/h4-11H,3,12-16H2,1-2H3,(H,30,33)
InChIKeyRBBDATMHUVCNHB-UHFFFAOYSA-N
XLogP5.74
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-bromophenyl)-1,4-diazepane-1-carboxamide
CID 1027669
N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 1027582
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-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 1029964
N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4141793
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 5190621
1-adamantyl-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 4660133
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 1027646

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide (CID 3505739) is N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-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)Nc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is RBBDATMHUVCNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O/c1-17-23(16-19-4-6-20(26)7-5-19)24(29-18(2)28-17)31-12-3-13-32(15-14-31)25(33)30-22-10-8-21(27)9-11-22/h4-11H,3,12-16H2,1-2H3,(H,30,33).
What are the key properties of N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide?
N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 484.43 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3505739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).