N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide

C20H18F2N4OS2 — CID 16661215

IUPACN-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide
SMILESCNc1nc(-c2ccc(SC)cc2)nc(SC)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N4OS2/c1-23-18-16(19(27)24-12-6-9-14(21)15(22)10-12)20(29-3)26-17(25-18)11-4-7-13(28-2)8-5-11/h4-10H,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyUPRLSHBJBDHTMK-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.16
Rot. Bonds6

About N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide

N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide (PubChem CID 16661215) has the molecular formula C20H18F2N4OS2 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide
PubChem CID16661215
Molecular FormulaC20H18F2N4OS2
Molecular Weight432.52 g/mol
Exact Mass432.09
IUPAC NameN-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide
SMILESCNc1nc(-c2ccc(SC)cc2)nc(SC)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N4OS2/c1-23-18-16(19(27)24-12-6-9-14(21)15(22)10-12)20(29-3)26-17(25-18)11-4-7-13(28-2)8-5-11/h4-10H,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyUPRLSHBJBDHTMK-UHFFFAOYSA-N
XLogP5.16
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 9153618
N-(3,4-dimethylphenyl)-4-(2-hydroxyethylamino)-6-methylsulfanyl-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 16660909
3,4,5-trifluoro-N-(4-methylsulfanylphenyl)benzamide
CID 63188297
N-(3-bromo-4-fluorophenyl)-4-methylsulfanylbenzamide
CID 113245194
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507903
N-(3,4-difluorophenyl)-2-(methylamino)pyridine-3-carboxamide
CID 55138096
3-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 45030519
N-(3,4-difluorophenyl)-3-(methylamino)pyridine-4-carboxamide
CID 105068229
1-(3,4-difluorophenyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778209
5-bromo-N,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
CID 66304226
N-(3,4-difluorophenyl)-2-fluoropyridine-4-carboxamide
CID 61295443
2,5-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 42370376

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide (CID 16661215) is N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide is CNc1nc(-c2ccc(SC)cc2)nc(SC)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
The InChIKey is UPRLSHBJBDHTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS2/c1-23-18-16(19(27)24-12-6-9-14(21)15(22)10-12)20(29-3)26-17(25-18)11-4-7-13(28-2)8-5-11/h4-10H,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 16661215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).