N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine

C42H40F6N6S2 — CID 158946723

IUPACN-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)Cc1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1.CCC(C)c1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1
InChIInChI=1S/2C21H20F3N3S/c1-14(2)12-15-8-10-16(11-9-15)26-20-25-13-18(21(22,23)24)19(27-20)28-17-6-4-3-5-7-17;1-3-14(2)15-9-11-16(12-10-15)26-20-25-13-18(21(22,23)24)19(27-20)28-17-7-5-4-6-8-17/h3-11,13-14H,12H2,1-2H3,(H,25,26,27);4-14H,3H2,1-2H3,(H,25,26,27)
InChIKeyJKXKHJAXQFRHBF-UHFFFAOYSA-N
MW806.95 g/mol
LogP13.49
Rot. Bonds12

About N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine

N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 158946723) has the molecular formula C42H40F6N6S2 and a molecular weight of 806.95 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID158946723
Molecular FormulaC42H40F6N6S2
Molecular Weight806.95 g/mol
Exact Mass806.27
IUPAC NameN-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)Cc1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1.CCC(C)c1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1
InChIInChI=1S/2C21H20F3N3S/c1-14(2)12-15-8-10-16(11-9-15)26-20-25-13-18(21(22,23)24)19(27-20)28-17-6-4-3-5-7-17;1-3-14(2)15-9-11-16(12-10-15)26-20-25-13-18(21(22,23)24)19(27-20)28-17-7-5-4-6-8-17/h3-11,13-14H,12H2,1-2H3,(H,25,26,27);4-14H,3H2,1-2H3,(H,25,26,27)
InChIKeyJKXKHJAXQFRHBF-UHFFFAOYSA-N
XLogP13.49
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.95
LogP ≤ 513.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 145989991
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
N-[2-methyl-4-(trifluoromethyl)phenyl]-2-phenylsulfanyl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972786
5-{2'-[(5-Aminopyrimidin-4-yl)sulfanyl]-3-fluorobiphenyl-4-yl}-pyrimidin-2-amine
CID 90313163
2-phenylsulfanyl-7-[3-(trifluoromethyl)pyridin-2-yl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972677
4-(4-aminophenyl)sulfanyl-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 172462463
N-(4-Phenylthio-5-trifluoromethylpyrimidine-2-yl)aniline
CID 122206370
N-(4-Phenylthio-5-trifluoromethylpyrimidine-2-yl)-4-methylaniline
CID 122206372
N-(4-Phenylthio-5-trifluoromethylpyrimidine-2-yl)-4-fluoroaniline
CID 122206373
4-[[4-Phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
CID 141709689
(s)-5-[2-(1-Phenylethylamino)pyrimidin-4-yl]-3-(phenylsulfanyl)-6-(3-trifluoromethylphenyl)pyridazine
CID 10186704
N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 18176624

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine (CID 158946723) is N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is CC(C)Cc1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1.CCC(C)c1ccc(Nc2ncc(C(F)(F)F)c(Sc3ccccc3)n2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JKXKHJAXQFRHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20F3N3S/c1-14(2)12-15-8-10-16(11-9-15)26-20-25-13-18(21(22,23)24)19(27-20)28-17-6-4-3-5-7-17;1-3-14(2)15-9-11-16(12-10-15)26-20-25-13-18(21(22,23)24)19(27-20)28-17-7-5-4-6-8-17/h3-11,13-14H,12H2,1-2H3,(H,25,26,27);4-14H,3H2,1-2H3,(H,25,26,27).
What are the key properties of N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine?
N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 806.95 g/mol, XLogP of 13.49, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine;N-[4-(2-methylpropyl)phenyl]-4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 158946723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).