4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid

C16H13F3N2O2 — CID 66901575

IUPAC4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc(C2CC2)c1C(=O)O
InChIInChI=1S/C16H13F3N2O2/c1-8-12(15(22)23)13(9-5-6-9)21-14(20-8)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,9H,5-6H2,1H3,(H,22,23)
InChIKeyBXNKQOIEKGVGHL-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.05
Rot. Bonds3

About 4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid

4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 66901575) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
PubChem CID66901575
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)nc(C2CC2)c1C(=O)O
InChIInChI=1S/C16H13F3N2O2/c1-8-12(15(22)23)13(9-5-6-9)21-14(20-8)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,9H,5-6H2,1H3,(H,22,23)
InChIKeyBXNKQOIEKGVGHL-UHFFFAOYSA-N
XLogP4.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid (CID 66901575) is 4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid is Cc1nc(-c2cccc(C(F)(F)F)c2)nc(C2CC2)c1C(=O)O.
What is the InChIKey of 4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is BXNKQOIEKGVGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-8-12(15(22)23)13(9-5-6-9)21-14(20-8)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,9H,5-6H2,1H3,(H,22,23).
What are the key properties of 4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 322.29 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 66901575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).