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

C28H39N5OS — CID 163246290

IUPAC4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane
SMILESCC.Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCNCC3C(C)C)c2)n1
InChIInChI=1S/C26H33N5OS.C2H6/c1-17(2)23-16-27-12-7-13-31(23)20-10-6-11-21(14-20)33-30-26-28-22(15-24(32)29-26)25-18(3)8-5-9-19(25)4;1-2/h5-6,8-11,14-15,17,23,27H,7,12-13,16H2,1-4H3,(H2,28,29,30,32);1-2H3
InChIKeyGNTPBMBQXDHIBA-UHFFFAOYSA-N
MW493.72 g/mol
LogP6.02
Rot. Bonds6

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

4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane (PubChem CID 163246290) has the molecular formula C28H39N5OS and a molecular weight of 493.72 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane
PubChem CID163246290
Molecular FormulaC28H39N5OS
Molecular Weight493.72 g/mol
Exact Mass493.29
IUPAC Name4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane
SMILESCC.Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCNCC3C(C)C)c2)n1
InChIInChI=1S/C26H33N5OS.C2H6/c1-17(2)23-16-27-12-7-13-31(23)20-10-6-11-21(14-20)33-30-26-28-22(15-24(32)29-26)25-18(3)8-5-9-19(25)4;1-2/h5-6,8-11,14-15,17,23,27H,7,12-13,16H2,1-4H3,(H2,28,29,30,32);1-2H3
InChIKeyGNTPBMBQXDHIBA-UHFFFAOYSA-N
XLogP6.02
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 ≤ 56.02
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 4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane?
The IUPAC name of 4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane (CID 163246290) is 4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane?
The canonical SMILES for 4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane is CC.Cc1cccc(C)c1-c1cc(=O)[nH]c(NSc2cccc(N3CCCNCC3C(C)C)c2)n1.
What is the InChIKey of 4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane?
The InChIKey is GNTPBMBQXDHIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5OS.C2H6/c1-17(2)23-16-27-12-7-13-31(23)20-10-6-11-21(14-20)33-30-26-28-22(15-24(32)29-26)25-18(3)8-5-9-19(25)4;1-2/h5-6,8-11,14-15,17,23,27H,7,12-13,16H2,1-4H3,(H2,28,29,30,32);1-2H3.
What are the key properties of 4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane?
4-(2,6-dimethylphenyl)-2-[[3-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane has a molecular weight of 493.72 g/mol, XLogP of 6.02, 6 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-(2-propan-2-yl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-1H-pyrimidin-6-one;ethane is sourced from PubChem (CID 163246290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).