6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine

C18H15F3N4OS — CID 19149943

IUPAC6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
SMILESCc1ccc(Sc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2N)cc1
InChIInChI=1S/C18H15F3N4OS/c1-11-2-8-14(9-3-11)27-17-15(22)16(23-10-24-17)25-12-4-6-13(7-5-12)26-18(19,20)21/h2-10H,22H2,1H3,(H,23,24,25)
InChIKeyXHDXIGKSHZQJJK-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.16
Rot. Bonds5

About 6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine

6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine (PubChem CID 19149943) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
PubChem CID19149943
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
SMILESCc1ccc(Sc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2N)cc1
InChIInChI=1S/C18H15F3N4OS/c1-11-2-8-14(9-3-11)27-17-15(22)16(23-10-24-17)25-12-4-6-13(7-5-12)26-18(19,20)21/h2-10H,22H2,1H3,(H,23,24,25)
InChIKeyXHDXIGKSHZQJJK-UHFFFAOYSA-N
XLogP5.16
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22534278
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
6-(4-chlorophenyl)sulfanyl-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19136592
4-N,4-N-dimethyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19137031
4-hydrazinyl-6-(4-methylphenyl)sulfanylpyrimidin-5-amine
CID 19149890
4-N-(3-chlorophenyl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19148358
4-N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19142877
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 22540135
4-N-ethyl-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19135261
4-N-(2-methoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19148195
4-N-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19144115
4-(4-methylphenoxy)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine
CID 19149920

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine (CID 19149943) is 6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine is Cc1ccc(Sc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2N)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine?
The InChIKey is XHDXIGKSHZQJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-11-2-8-14(9-3-11)27-17-15(22)16(23-10-24-17)25-12-4-6-13(7-5-12)26-18(19,20)21/h2-10H,22H2,1H3,(H,23,24,25).
What are the key properties of 6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine?
6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine has a molecular weight of 392.41 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19149943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).