2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C14H11F3N4O2S — CID 178006847

IUPAC2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc3c(c2)C=CS3(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C14H11F3N4O2S/c1-18-12-10(14(15,16)17)7-19-13(21-12)20-9-2-3-11-8(6-9)4-5-24(11,22)23/h2-7H,1H3,(H2,18,19,20,21)
InChIKeyRNEZIMNPIITRBK-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.04
Rot. Bonds3

About 2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 178006847) has the molecular formula C14H11F3N4O2S and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID178006847
Molecular FormulaC14H11F3N4O2S
Molecular Weight356.33 g/mol
Exact Mass356.06
IUPAC Name2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc3c(c2)C=CS3(=O)=O)ncc1C(F)(F)F
InChIInChI=1S/C14H11F3N4O2S/c1-18-12-10(14(15,16)17)7-19-13(21-12)20-9-2-3-11-8(6-9)4-5-24(11,22)23/h2-7H,1H3,(H2,18,19,20,21)
InChIKeyRNEZIMNPIITRBK-UHFFFAOYSA-N
XLogP3.04
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]hydroxylamine
CID 178006885
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
2-N-(2-benzyl-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-7-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006924
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile
CID 176553311
2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174320017
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide
CID 145025585
4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779628
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 178006847) is 2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2ccc3c(c2)C=CS3(=O)=O)ncc1C(F)(F)F.
What is the InChIKey of 2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is RNEZIMNPIITRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2S/c1-18-12-10(14(15,16)17)7-19-13(21-12)20-9-2-3-11-8(6-9)4-5-24(11,22)23/h2-7H,1H3,(H2,18,19,20,21).
What are the key properties of 2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 356.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 178006847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).