4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid

C11H8F2N4O3 — CID 102952603

IUPAC4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid
SMILESCOc1cc(-c2ncc(C(=O)O)c(C(F)F)n2)ncn1
InChIInChI=1S/C11H8F2N4O3/c1-20-7-2-6(15-4-16-7)10-14-3-5(11(18)19)8(17-10)9(12)13/h2-4,9H,1H3,(H,18,19)
InChIKeyHRTYBDCFKFCTAM-UHFFFAOYSA-N
MW282.21 g/mol
LogP1.58
Rot. Bonds4

About 4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid

4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid (PubChem CID 102952603) has the molecular formula C11H8F2N4O3 and a molecular weight of 282.21 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid
PubChem CID102952603
Molecular FormulaC11H8F2N4O3
Molecular Weight282.21 g/mol
Exact Mass282.06
IUPAC Name4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid
SMILESCOc1cc(-c2ncc(C(=O)O)c(C(F)F)n2)ncn1
InChIInChI=1S/C11H8F2N4O3/c1-20-7-2-6(15-4-16-7)10-14-3-5(11(18)19)8(17-10)9(12)13/h2-4,9H,1H3,(H,18,19)
InChIKeyHRTYBDCFKFCTAM-UHFFFAOYSA-N
XLogP1.58
TPSA98.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid (CID 102952603) is 4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid is COc1cc(-c2ncc(C(=O)O)c(C(F)F)n2)ncn1.
What is the InChIKey of 4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid?
The InChIKey is HRTYBDCFKFCTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4O3/c1-20-7-2-6(15-4-16-7)10-14-3-5(11(18)19)8(17-10)9(12)13/h2-4,9H,1H3,(H,18,19).
What are the key properties of 4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid?
4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid has a molecular weight of 282.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(6-methoxypyrimidin-4-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102952603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).