4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine

C13H11ClF3N3S — CID 1483194

IUPAC4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNc1nc(Sc2ccc(Cl)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H11ClF3N3S/c1-2-18-12-19-10(13(15,16)17)7-11(20-12)21-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19,20)
InChIKeyLWBIZZBVRGUBDA-UHFFFAOYSA-N
MW333.77 g/mol
LogP4.73
Rot. Bonds4

About 4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine

4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 1483194) has the molecular formula C13H11ClF3N3S and a molecular weight of 333.77 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID1483194
Molecular FormulaC13H11ClF3N3S
Molecular Weight333.77 g/mol
Exact Mass333.03
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNc1nc(Sc2ccc(Cl)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H11ClF3N3S/c1-2-18-12-19-10(13(15,16)17)7-11(20-12)21-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19,20)
InChIKeyLWBIZZBVRGUBDA-UHFFFAOYSA-N
XLogP4.73
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Chlorophenyl)sulfonyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]acrylonitrile
CID 2819201
acs.jmedchem.1c00409_ST.259
CID 145961183
N-methyl-4-(phenylsulfanyl)-6-(trifluoromethyl)-2-pyrimidinamine
CID 1483266
N-methyl-4-[(4-methylphenyl)sulfanyl]-6-(trifluoromethyl)-2-pyrimidinamine
CID 1483267
N-methyl-4-(trifluoromethyl)-6-{[3-(trifluoromethyl)phenyl]sulfanyl}-2-pyrimidinamine
CID 1483268
N-(4-chloro-6-methyl-2-pyrimidinyl)-2-((4-chlorophenyl)thio)acetamide
CID 224680
N-(6-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyl-4-pyrimidinyl)-N-methylamine
CID 1476642
N-ethyl-4-[(4-methylphenyl)sulfanyl]-6-(trifluoromethyl)-2-pyrimidinamine
CID 1483219
5-[(4-Chlorophenyl)sulfanyl]-4-methyl-2-pyrimidinylamine
CID 1475314
4-[(4-Aminophenyl)sulfanyl]-6-chloro-2-pyrimidinamine
CID 1484290
4-(4-Chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
CID 2745452
2-(4-Chlorophenyl)sulfonyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enenitrile
CID 3449455

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 1483194) is 4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine is CCNc1nc(Sc2ccc(Cl)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LWBIZZBVRGUBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3S/c1-2-18-12-19-10(13(15,16)17)7-11(20-12)21-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19,20).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 333.77 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 1483194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).