[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C16H14ClF3N4O3S — CID 58168953

IUPAC[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H14ClF3N4O3S/c17-10-2-1-3-11(8-10)22-15-21-9-12(13(23-15)16(18,19)20)14(25)24-4-6-28(26,27)7-5-24/h1-3,8-9H,4-7H2,(H,21,22,23)
InChIKeyHJJZCWLLRGLKQD-UHFFFAOYSA-N
MW434.83 g/mol
LogP2.76
Rot. Bonds3

About [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 58168953) has the molecular formula C16H14ClF3N4O3S and a molecular weight of 434.83 g/mol. Its IUPAC name is [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID58168953
Molecular FormulaC16H14ClF3N4O3S
Molecular Weight434.83 g/mol
Exact Mass434.04
IUPAC Name[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H14ClF3N4O3S/c17-10-2-1-3-11(8-10)22-15-21-9-12(13(23-15)16(18,19)20)14(25)24-4-6-28(26,27)7-5-24/h1-3,8-9H,4-7H2,(H,21,22,23)
InChIKeyHJJZCWLLRGLKQD-UHFFFAOYSA-N
XLogP2.76
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(3,5-dichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 2780275
2-(3 Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid benzylamide
CID 9931203
2-(2-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 9978707
2-(4-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 10024336
2-(3-Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid 4-fluorobenzylamide
CID 10025406
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(cyclobutylmethyl)amide
CID 10045603
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(tetrahydropyran-4-ylmethyl)amide
CID 10070428
2-(2-Fluoro-3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid(tetrahydro-pyran-4-ylmethyl)-amide
CID 10071498
2-(3-Chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acidcyclopentylmethylamide
CID 10318708
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(cyclohexylmethyl)amide
CID 10364379
2-(2-Fluoro-5-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid(tetrahydro-pyran-4-ylmethyl)-amide
CID 10410589
GW-833972A free base
CID 10454092

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 58168953) is [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F)N1CCS(=O)(=O)CC1.
What is the InChIKey of [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is HJJZCWLLRGLKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3S/c17-10-2-1-3-11(8-10)22-15-21-9-12(13(23-15)16(18,19)20)14(25)24-4-6-28(26,27)7-5-24/h1-3,8-9H,4-7H2,(H,21,22,23).
What are the key properties of [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 434.83 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 58168953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).