4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

C16H11F4N5S — CID 10126444

IUPAC4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H11F4N5S/c17-11-7-9(1-2-12(11)26-10-3-5-22-6-4-10)23-14-8-13(16(18,19)20)24-15(21)25-14/h1-8H,(H3,21,23,24,25)
InChIKeyXJIVSXPVJAFKTA-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.51
Rot. Bonds4

About 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 10126444) has the molecular formula C16H11F4N5S and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID10126444
Molecular FormulaC16H11F4N5S
Molecular Weight381.36 g/mol
Exact Mass381.07
IUPAC Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H11F4N5S/c17-11-7-9(1-2-12(11)26-10-3-5-22-6-4-10)23-14-8-13(16(18,19)20)24-15(21)25-14/h1-8H,(H3,21,23,24,25)
InChIKeyXJIVSXPVJAFKTA-UHFFFAOYSA-N
XLogP4.51
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenyl-2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinamine
CID 1478450
5-fluoro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768829
N-phenyl-6-[(2-pyridinylthio)methyl]-1,3,5-triazine-2,4-diamine
CID 668614
N-[2-(4-fluoroanilino)-4-pyrimidinyl]-N-(4-fluorophenyl)amine
CID 850652
4-(Phenylsulfanyl)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 1473292
N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 4835286
2,3,4,5,6-Pentafluoro-N-[4-(4-sulfamoyl-phenylamino)-pyrimidin-2-yl]-benzenesulfonamide
CID 10601296
2,3,5,6-Tetrafluoro-N-[4-(4-sulfamoyl-phenylamino)-pyrimidin-2-yl]-benzenesulfonamide
CID 11454377
N-[4-[2-(diethylamino)ethylsulfanyl]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 15653033
4-(3,4-Difluorophenylthio)-2-(pyridin-2-yl)pyrimidine
CID 11370077
2-(Phenylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 58972606
2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972608

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 10126444) is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Sc3ccncc3)c(F)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is XJIVSXPVJAFKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N5S/c17-11-7-9(1-2-12(11)26-10-3-5-22-6-4-10)23-14-8-13(16(18,19)20)24-15(21)25-14/h1-8H,(H3,21,23,24,25).
What are the key properties of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 381.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10126444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).