N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine

C26H31F4N5S — CID 142330196

IUPACN-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESCN(C)C1CCCC(c2cccc(C(F)(F)F)c2)C1.Cc1cc(SNc2ccncn2)c(F)cc1N
InChIInChI=1S/C15H20F3N.C11H11FN4S/c1-19(2)14-8-4-6-12(10-14)11-5-3-7-13(9-11)15(16,17)18;1-7-4-10(8(12)5-9(7)13)17-16-11-2-3-14-6-15-11/h3,5,7,9,12,14H,4,6,8,10H2,1-2H3;2-6H,13H2,1H3,(H,14,15,16)
InChIKeyLRXXUANYHMASCD-UHFFFAOYSA-N
MW521.63 g/mol
LogP6.92
Rot. Bonds5

About N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine

N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine (PubChem CID 142330196) has the molecular formula C26H31F4N5S and a molecular weight of 521.63 g/mol. Its IUPAC name is N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
PubChem CID142330196
Molecular FormulaC26H31F4N5S
Molecular Weight521.63 g/mol
Exact Mass521.22
IUPAC NameN-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
SMILESCN(C)C1CCCC(c2cccc(C(F)(F)F)c2)C1.Cc1cc(SNc2ccncn2)c(F)cc1N
InChIInChI=1S/C15H20F3N.C11H11FN4S/c1-19(2)14-8-4-6-12(10-14)11-5-3-7-13(9-11)15(16,17)18;1-7-4-10(8(12)5-9(7)13)17-16-11-2-3-14-6-15-11/h3,5,7,9,12,14H,4,6,8,10H2,1-2H3;2-6H,13H2,1H3,(H,14,15,16)
InChIKeyLRXXUANYHMASCD-UHFFFAOYSA-N
XLogP6.92
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The IUPAC name of N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine (CID 142330196) is N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine.
What is the SMILES notation for N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The canonical SMILES for N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine is CN(C)C1CCCC(c2cccc(C(F)(F)F)c2)C1.Cc1cc(SNc2ccncn2)c(F)cc1N.
What is the InChIKey of N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
The InChIKey is LRXXUANYHMASCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N.C11H11FN4S/c1-19(2)14-8-4-6-12(10-14)11-5-3-7-13(9-11)15(16,17)18;1-7-4-10(8(12)5-9(7)13)17-16-11-2-3-14-6-15-11/h3,5,7,9,12,14H,4,6,8,10H2,1-2H3;2-6H,13H2,1H3,(H,14,15,16).
What are the key properties of N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine?
N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine has a molecular weight of 521.63 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-fluoro-5-methylphenyl)sulfanylpyrimidin-4-amine;N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine is sourced from PubChem (CID 142330196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).