4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one

C27H35N5OS — CID 163246460

IUPAC4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCNC(CC(C)C)CC3)c2)n1
InChIInChI=1S/C27H35N5OS/c1-18(2)15-21-11-13-32(14-12-28-21)22-9-6-10-23(16-22)34-31-27-29-24(17-25(33)30-27)26-19(3)7-5-8-20(26)4/h5-10,16-18,21,28H,11-15H2,1-4H3,(H2,29,30,31,33)
InChIKeyMUTVNVLOABGAHG-UHFFFAOYSA-N
MW477.68 g/mol
LogP5.39
Rot. Bonds7

About 4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one

4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one (PubChem CID 163246460) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one
PubChem CID163246460
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one
SMILESCc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCNC(CC(C)C)CC3)c2)n1
InChIInChI=1S/C27H35N5OS/c1-18(2)15-21-11-13-32(14-12-28-21)22-9-6-10-23(16-22)34-31-27-29-24(17-25(33)30-27)26-19(3)7-5-8-20(26)4/h5-10,16-18,21,28H,11-15H2,1-4H3,(H2,29,30,31,33)
InChIKeyMUTVNVLOABGAHG-UHFFFAOYSA-N
XLogP5.39
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one (CID 163246460) is 4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one is Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCNC(CC(C)C)CC3)c2)n1.
What is the InChIKey of 4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The InChIKey is MUTVNVLOABGAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-18(2)15-21-11-13-32(14-12-28-21)22-9-6-10-23(16-22)34-31-27-29-24(17-25(33)30-27)26-19(3)7-5-8-20(26)4/h5-10,16-18,21,28H,11-15H2,1-4H3,(H2,29,30,31,33).
What are the key properties of 4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?
4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one has a molecular weight of 477.68 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-2-[[3-[5-(2-methylpropyl)-1,4-diazepan-1-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 163246460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).