2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

C12H14F3N3O2 — CID 68981537

IUPAC2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCC(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)O)C2
InChIInChI=1S/C12H14F3N3O2/c1-6(2)10-16-8-5-18(11(19)20)4-3-7(8)9(17-10)12(13,14)15/h6H,3-5H2,1-2H3,(H,19,20)
InChIKeyYLWHWGDVASMPCA-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.65
Rot. Bonds1

About 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 68981537) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID68981537
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCC(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)O)C2
InChIInChI=1S/C12H14F3N3O2/c1-6(2)10-16-8-5-18(11(19)20)4-3-7(8)9(17-10)12(13,14)15/h6H,3-5H2,1-2H3,(H,19,20)
InChIKeyYLWHWGDVASMPCA-UHFFFAOYSA-N
XLogP2.65
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 68981537) is 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is CC(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)O)C2.
What is the InChIKey of 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is YLWHWGDVASMPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-6(2)10-16-8-5-18(11(19)20)4-3-7(8)9(17-10)12(13,14)15/h6H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 289.26 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 68981537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).