2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid

C9H7F6N3O2 — CID 90092856

IUPAC2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)F)nc1NCCC(F)(F)F
InChIInChI=1S/C9H7F6N3O2/c10-8(11,12)1-2-16-5-4(6(19)20)3-17-7(18-5)9(13,14)15/h3H,1-2H2,(H,19,20)(H,16,17,18)
InChIKeyYFWYWTNTOZZZTE-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.56
Rot. Bonds4

About 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid

2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid (PubChem CID 90092856) has the molecular formula C9H7F6N3O2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid
PubChem CID90092856
Molecular FormulaC9H7F6N3O2
Molecular Weight303.16 g/mol
Exact Mass303.04
IUPAC Name2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)F)nc1NCCC(F)(F)F
InChIInChI=1S/C9H7F6N3O2/c10-8(11,12)1-2-16-5-4(6(19)20)3-17-7(18-5)9(13,14)15/h3H,1-2H2,(H,19,20)(H,16,17,18)
InChIKeyYFWYWTNTOZZZTE-UHFFFAOYSA-N
XLogP2.56
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid (CID 90092856) is 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(C(F)(F)F)nc1NCCC(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid?
The InChIKey is YFWYWTNTOZZZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N3O2/c10-8(11,12)1-2-16-5-4(6(19)20)3-17-7(18-5)9(13,14)15/h3H,1-2H2,(H,19,20)(H,16,17,18).
What are the key properties of 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid?
2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid has a molecular weight of 303.16 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-(3,3,3-trifluoropropylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 90092856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).