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

C26H31N5O2 — CID 4199042

IUPAC4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCN(c3nc(C)nc(C)c3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31N5O2/c1-19-24(18-21-8-5-4-6-9-21)25(28-20(2)27-19)30-14-7-15-31(17-16-30)26(32)29-22-10-12-23(33-3)13-11-22/h4-6,8-13H,7,14-18H2,1-3H3,(H,29,32)
InChIKeyZZXODCPUDNDTRJ-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.44
Rot. Bonds5

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

4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 4199042) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
PubChem CID4199042
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCN(c3nc(C)nc(C)c3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31N5O2/c1-19-24(18-21-8-5-4-6-9-21)25(28-20(2)27-19)30-14-7-15-31(17-16-30)26(32)29-22-10-12-23(33-3)13-11-22/h4-6,8-13H,7,14-18H2,1-3H3,(H,29,32)
InChIKeyZZXODCPUDNDTRJ-UHFFFAOYSA-N
XLogP4.44
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
CID 1027669
N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4141793
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
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-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 1027646
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone
CID 42777478
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
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
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide
CID 1027694

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide (CID 4199042) is 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide is COc1ccc(NC(=O)N2CCCN(c3nc(C)nc(C)c3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is ZZXODCPUDNDTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-19-24(18-21-8-5-4-6-9-21)25(28-20(2)27-19)30-14-7-15-31(17-16-30)26(32)29-22-10-12-23(33-3)13-11-22/h4-6,8-13H,7,14-18H2,1-3H3,(H,29,32).
What are the key properties of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide?
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 4199042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).