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

C12H10F3N3O2S — CID 167957812

IUPAC2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid
SMILESCC(Nc1nccc(C(=O)O)n1)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C12H10F3N3O2S/c1-6(8-2-3-9(21-8)12(13,14)15)17-11-16-5-4-7(18-11)10(19)20/h2-6H,1H3,(H,19,20)(H,16,17,18)
InChIKeyZWCQZKOQTWKFNA-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.43
Rot. Bonds4

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

2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid (PubChem CID 167957812) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid
PubChem CID167957812
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid
SMILESCC(Nc1nccc(C(=O)O)n1)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C12H10F3N3O2S/c1-6(8-2-3-9(21-8)12(13,14)15)17-11-16-5-4-7(18-11)10(19)20/h2-6H,1H3,(H,19,20)(H,16,17,18)
InChIKeyZWCQZKOQTWKFNA-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid (CID 167957812) is 2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid is CC(Nc1nccc(C(=O)O)n1)c1ccc(C(F)(F)F)s1.
What is the InChIKey of 2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid?
The InChIKey is ZWCQZKOQTWKFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-6(8-2-3-9(21-8)12(13,14)15)17-11-16-5-4-7(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-2-yl]ethylamino]pyrimidine-4-carboxylic acid?
2-[1-[5-(trifluoromethyl)thiophen-2-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-2-yl]ethylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 167957812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).