6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine

C18H18N4OS — CID 58119058

IUPAC6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine
SMILESC=S(N)(=O)c1cccc(-c2cc(Nc3ccc(C)cc3)ncn2)c1
InChIInChI=1S/C18H18N4OS/c1-13-6-8-15(9-7-13)22-18-11-17(20-12-21-18)14-4-3-5-16(10-14)24(2,19)23/h3-12H,2H2,1H3,(H2,19,23)(H,20,21,22)
InChIKeyXENHRBISPUKHOL-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.14
Rot. Bonds4

About 6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine

6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine (PubChem CID 58119058) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine
PubChem CID58119058
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine
SMILESC=S(N)(=O)c1cccc(-c2cc(Nc3ccc(C)cc3)ncn2)c1
InChIInChI=1S/C18H18N4OS/c1-13-6-8-15(9-7-13)22-18-11-17(20-12-21-18)14-4-3-5-16(10-14)24(2,19)23/h3-12H,2H2,1H3,(H2,19,23)(H,20,21,22)
InChIKeyXENHRBISPUKHOL-UHFFFAOYSA-N
XLogP3.14
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine (CID 58119058) is 6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine is C=S(N)(=O)c1cccc(-c2cc(Nc3ccc(C)cc3)ncn2)c1.
What is the InChIKey of 6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine?
The InChIKey is XENHRBISPUKHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13-6-8-15(9-7-13)22-18-11-17(20-12-21-18)14-4-3-5-16(10-14)24(2,19)23/h3-12H,2H2,1H3,(H2,19,23)(H,20,21,22).
What are the key properties of 6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine?
6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine has a molecular weight of 338.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 58119058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).