4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide

C26H30ClN5O2 — CID 4191800

IUPAC4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCCN(c3nc(C)nc(C)c3Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C26H30ClN5O2/c1-18-24(16-20-8-10-21(27)11-9-20)25(29-19(2)28-18)31-12-5-13-32(15-14-31)26(33)30-22-6-4-7-23(17-22)34-3/h4,6-11,17H,5,12-16H2,1-3H3,(H,30,33)
InChIKeyHHCLMFPPMCKPNK-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.09
Rot. Bonds5

About 4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide

4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 4191800) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
PubChem CID4191800
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC Name4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCCN(c3nc(C)nc(C)c3Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C26H30ClN5O2/c1-18-24(16-20-8-10-21(27)11-9-20)25(29-19(2)28-18)31-12-5-13-32(15-14-31)26(33)30-22-6-4-7-23(17-22)34-3/h4,6-11,17H,5,12-16H2,1-3H3,(H,30,33)
InChIKeyHHCLMFPPMCKPNK-UHFFFAOYSA-N
XLogP5.09
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3505739
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4199042
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3,4-difluorophenyl)-1,4-diazepane-1-carboxamide
CID 1027678
N-(2-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 1027582
N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4141793
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 1027646
N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42665265
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 4193486
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
CID 1027669

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide (CID 4191800) is 4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide is COc1cccc(NC(=O)N2CCCN(c3nc(C)nc(C)c3Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HHCLMFPPMCKPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-18-24(16-20-8-10-21(27)11-9-20)25(29-19(2)28-18)31-12-5-13-32(15-14-31)26(33)30-22-6-4-7-23(17-22)34-3/h4,6-11,17H,5,12-16H2,1-3H3,(H,30,33).
What are the key properties of 4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide?
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 480.01 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 4191800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).