2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide

C20H19FN4OS2 — CID 16661061

IUPAC2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide
SMILESCNc1nc(-c2ccc(F)cc2)nc(SC)c1C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C20H19FN4OS2/c1-22-18-16(19(26)23-14-8-10-15(27-2)11-9-14)20(28-3)25-17(24-18)12-4-6-13(21)7-5-12/h4-11H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyMXQGFIYRTSCGJK-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.02
Rot. Bonds6

About 2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide

2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide (PubChem CID 16661061) has the molecular formula C20H19FN4OS2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide
PubChem CID16661061
Molecular FormulaC20H19FN4OS2
Molecular Weight414.53 g/mol
Exact Mass414.10
IUPAC Name2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide
SMILESCNc1nc(-c2ccc(F)cc2)nc(SC)c1C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C20H19FN4OS2/c1-22-18-16(19(26)23-14-8-10-15(27-2)11-9-14)20(28-3)25-17(24-18)12-4-6-13(21)7-5-12/h4-11H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyMXQGFIYRTSCGJK-UHFFFAOYSA-N
XLogP5.02
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide (CID 16661061) is 2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide is CNc1nc(-c2ccc(F)cc2)nc(SC)c1C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
The InChIKey is MXQGFIYRTSCGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS2/c1-22-18-16(19(26)23-14-8-10-15(27-2)11-9-14)20(28-3)25-17(24-18)12-4-6-13(21)7-5-12/h4-11H,1-3H3,(H,23,26)(H,22,24,25).
What are the key properties of 2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(methylamino)-6-methylsulfanyl-N-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 16661061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).