2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol

C20H20F3N5OS — CID 70836098

IUPAC2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol
SMILESCNc1cc(Nc2nccc(Nc3cccc(OCC(F)(F)F)c3S)n2)ccc1C
InChIInChI=1S/C20H20F3N5OS/c1-12-6-7-13(10-15(12)24-2)26-19-25-9-8-17(28-19)27-14-4-3-5-16(18(14)30)29-11-20(21,22)23/h3-10,24,30H,11H2,1-2H3,(H2,25,26,27,28)
InChIKeyLSEMGODKYMVWIF-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.54
Rot. Bonds7

About 2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol

2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol (PubChem CID 70836098) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol.

Molecular Properties

Compound Name2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol
PubChem CID70836098
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol
SMILESCNc1cc(Nc2nccc(Nc3cccc(OCC(F)(F)F)c3S)n2)ccc1C
InChIInChI=1S/C20H20F3N5OS/c1-12-6-7-13(10-15(12)24-2)26-19-25-9-8-17(28-19)27-14-4-3-5-16(18(14)30)29-11-20(21,22)23/h3-10,24,30H,11H2,1-2H3,(H2,25,26,27,28)
InChIKeyLSEMGODKYMVWIF-UHFFFAOYSA-N
XLogP5.54
TPSA71.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(2,5-dimethylphenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902505
4-N-(5-fluoro-2-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80762283
2-N-(3-bromo-4-methylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901813
4-N-(3,4-dimethylphenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902557
2-N-(2,5-dimethylphenyl)-4-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112902522
2-N-(2-methylphenyl)-4-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112901866
2-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904556
2-N-(3,4-difluorophenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905143
4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904604
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 133316461
2-N-(4-methoxyphenyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904768

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol?
The IUPAC name of 2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol (CID 70836098) is 2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol.
What is the SMILES notation for 2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol?
The canonical SMILES for 2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol is CNc1cc(Nc2nccc(Nc3cccc(OCC(F)(F)F)c3S)n2)ccc1C.
What is the InChIKey of 2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol?
The InChIKey is LSEMGODKYMVWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c1-12-6-7-13(10-15(12)24-2)26-19-25-9-8-17(28-19)27-14-4-3-5-16(18(14)30)29-11-20(21,22)23/h3-10,24,30H,11H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol?
2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol has a molecular weight of 435.48 g/mol, XLogP of 5.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-methyl-3-(methylamino)anilino]pyrimidin-4-yl]amino]-6-(2,2,2-trifluoroethoxy)benzenethiol is sourced from PubChem (CID 70836098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).