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

C28H39N5OS — CID 163246301

IUPAC2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane
SMILESCCC(C)C.Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCNCC3)c2)n1
InChIInChI=1S/C23H27N5OS.C5H12/c1-16-6-3-7-17(2)22(16)20-15-21(29)26-23(25-20)27-30-19-9-4-8-18(14-19)28-12-5-10-24-11-13-28;1-4-5(2)3/h3-4,6-9,14-15,24H,5,10-13H2,1-2H3,(H2,25,26,27,29);5H,4H2,1-3H3
InChIKeyHRAUEQPGCFMTGV-UHFFFAOYSA-N
MW493.72 g/mol
LogP6.03
Rot. Bonds6

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

2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane (PubChem CID 163246301) has the molecular formula C28H39N5OS and a molecular weight of 493.72 g/mol. Its IUPAC name is 2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane.

Molecular Properties

Compound Name2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane
PubChem CID163246301
Molecular FormulaC28H39N5OS
Molecular Weight493.72 g/mol
Exact Mass493.29
IUPAC Name2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane
SMILESCCC(C)C.Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCNCC3)c2)n1
InChIInChI=1S/C23H27N5OS.C5H12/c1-16-6-3-7-17(2)22(16)20-15-21(29)26-23(25-20)27-30-19-9-4-8-18(14-19)28-12-5-10-24-11-13-28;1-4-5(2)3/h3-4,6-9,14-15,24H,5,10-13H2,1-2H3,(H2,25,26,27,29);5H,4H2,1-3H3
InChIKeyHRAUEQPGCFMTGV-UHFFFAOYSA-N
XLogP6.03
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane?
The IUPAC name of 2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane (CID 163246301) is 2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane.
What is the SMILES notation for 2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane?
The canonical SMILES for 2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane is CCC(C)C.Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCNCC3)c2)n1.
What is the InChIKey of 2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane?
The InChIKey is HRAUEQPGCFMTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS.C5H12/c1-16-6-3-7-17(2)22(16)20-15-21(29)26-23(25-20)27-30-19-9-4-8-18(14-19)28-12-5-10-24-11-13-28;1-4-5(2)3/h3-4,6-9,14-15,24H,5,10-13H2,1-2H3,(H2,25,26,27,29);5H,4H2,1-3H3.
What are the key properties of 2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane?
2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane has a molecular weight of 493.72 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one;2-methylbutane is sourced from PubChem (CID 163246301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).