2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid

C12H10F3N3O2S — CID 167988036

IUPAC2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid
SMILESCC(Nc1nccc(C(=O)O)n1)c1csc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O2S/c1-6(7-4-9(21-5-7)12(13,14)15)17-11-16-3-2-8(18-11)10(19)20/h2-6H,1H3,(H,19,20)(H,16,17,18)
InChIKeyULIBVNMQPJOWSB-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.43
Rot. Bonds4

About 2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid

2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid (PubChem CID 167988036) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid
PubChem CID167988036
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid
SMILESCC(Nc1nccc(C(=O)O)n1)c1csc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O2S/c1-6(7-4-9(21-5-7)12(13,14)15)17-11-16-3-2-8(18-11)10(19)20/h2-6H,1H3,(H,19,20)(H,16,17,18)
InChIKeyULIBVNMQPJOWSB-UHFFFAOYSA-N
XLogP3.43
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 164629252
2-({3-Methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl}amino)pyrimidine-4-carboxylic acid
CID 58456124
2-[3-Methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67433225
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 149973556
2-[(5-Fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 151747790
2-[[(1S)-1-pyridin-3-ylethyl]amino]-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;dihydrochloride
CID 153637793
4-(Difluoromethyl)-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid
CID 62891960
3-Fluoro-2-(1-thiophen-3-ylpropan-2-ylamino)pyridine-4-carboxylic acid
CID 105382060
3-Fluoro-2-[1-(5-methylthiophen-2-yl)ethylamino]pyridine-4-carboxylic acid
CID 105382061
2-[1-(2,5-Dimethylthiophen-3-yl)ethylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382070
3-Fluoro-2-(1-thiophen-2-ylpropylamino)pyridine-4-carboxylic acid
CID 105382081
3-Fluoro-2-(1-thiophen-2-ylbutylamino)pyridine-4-carboxylic acid
CID 105382087

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid (CID 167988036) is 2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid is CC(Nc1nccc(C(=O)O)n1)c1csc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid?
The InChIKey is ULIBVNMQPJOWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-6(7-4-9(21-5-7)12(13,14)15)17-11-16-3-2-8(18-11)10(19)20/h2-6H,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid?
2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 167988036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).