2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one

C30H33N5OS — CID 167013928

IUPAC2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(Cc4ccccc4)CC3)c2)n1
InChIInChI=1S/C30H33N5OS/c1-22-9-6-10-23(2)29(22)27-20-28(36)32-30(31-27)33-37-26-14-7-13-25(19-26)35-16-8-15-34(17-18-35)21-24-11-4-3-5-12-24/h3-7,9-14,19-20H,8,15-18,21H2,1-2H3,(H2,31,32,33,36)
InChIKeyZFUBHXNRVJEVJC-UHFFFAOYSA-N
MW511.70 g/mol
LogP5.89
Rot. Bonds7

About 2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one

2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one (PubChem CID 167013928) has the molecular formula C30H33N5OS and a molecular weight of 511.70 g/mol. Its IUPAC name is 2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
PubChem CID167013928
Molecular FormulaC30H33N5OS
Molecular Weight511.70 g/mol
Exact Mass511.24
IUPAC Name2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(Cc4ccccc4)CC3)c2)n1
InChIInChI=1S/C30H33N5OS/c1-22-9-6-10-23(2)29(22)27-20-28(36)32-30(31-27)33-37-26-14-7-13-25(19-26)35-16-8-15-34(17-18-35)21-24-11-4-3-5-12-24/h3-7,9-14,19-20H,8,15-18,21H2,1-2H3,(H2,31,32,33,36)
InChIKeyZFUBHXNRVJEVJC-UHFFFAOYSA-N
XLogP5.89
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.70
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 154779983
N-[(3S)-1-benzylpiperidin-3-yl]-3-[[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfamoyl]benzamide
CID 163243759
1-benzyl-4-[[3-[[4-(2,6-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]sulfanylphenyl]methyl]-5-(2-methylpropyl)-1,4-diazepan-6-ol
CID 167014054
3-[(7R)-4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-oxo-1H-pyrimidin-2-yl]benzenesulfonamide;molecular hydrogen
CID 163246473
2-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1H-pyrimidin-6-one
CID 135719651
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
1-benzyl-4-pyridin-3-yl-1,4-diazepane
CID 22053417
4-(4-benzylpiperazin-1-yl)-2-ethyl-6-methylaniline
CID 91671895
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137
3-(4-benzylpiperazin-1-yl)-N,N-dimethylaniline
CID 110454866
3-[(4-benzylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one
CID 46390383
6-[(4-benzylpiperazin-1-yl)methyl]-1H-pyrimidine-2,4-dione
CID 10661952

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one (CID 167013928) is 2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one is Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCN(Cc4ccccc4)CC3)c2)n1.
What is the InChIKey of 2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
The InChIKey is ZFUBHXNRVJEVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5OS/c1-22-9-6-10-23(2)29(22)27-20-28(36)32-30(31-27)33-37-26-14-7-13-25(19-26)35-16-8-15-34(17-18-35)21-24-11-4-3-5-12-24/h3-7,9-14,19-20H,8,15-18,21H2,1-2H3,(H2,31,32,33,36).
What are the key properties of 2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one?
2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one has a molecular weight of 511.70 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 167013928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).