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

C19H20N4OS — CID 163246695

IUPAC4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one
SMILESCNc1cccc(SNc2nc(-c3c(C)cccc3C)cc(=O)[nH]2)c1
InChIInChI=1S/C19H20N4OS/c1-12-6-4-7-13(2)18(12)16-11-17(24)22-19(21-16)23-25-15-9-5-8-14(10-15)20-3/h4-11,20H,1-3H3,(H2,21,22,23,24)
InChIKeyNMBKXJLPOQCXHZ-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.21
Rot. Bonds5

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

4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one (PubChem CID 163246695) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one
PubChem CID163246695
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one
SMILESCNc1cccc(SNc2nc(-c3c(C)cccc3C)cc(=O)[nH]2)c1
InChIInChI=1S/C19H20N4OS/c1-12-6-4-7-13(2)18(12)16-11-17(24)22-19(21-16)23-25-15-9-5-8-14(10-15)20-3/h4-11,20H,1-3H3,(H2,21,22,23,24)
InChIKeyNMBKXJLPOQCXHZ-UHFFFAOYSA-N
XLogP4.21
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one (CID 163246695) is 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one is CNc1cccc(SNc2nc(-c3c(C)cccc3C)cc(=O)[nH]2)c1.
What is the InChIKey of 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one?
The InChIKey is NMBKXJLPOQCXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-12-6-4-7-13(2)18(12)16-11-17(24)22-19(21-16)23-25-15-9-5-8-14(10-15)20-3/h4-11,20H,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one?
4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one has a molecular weight of 352.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-2-[[3-(methylamino)phenyl]sulfanylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 163246695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).