4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid

C11H12F2N2O3 — CID 116728189

IUPAC4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid
SMILESCOC1(c2ncc(C(=O)O)c(C(F)F)n2)CCC1
InChIInChI=1S/C11H12F2N2O3/c1-18-11(3-2-4-11)10-14-5-6(9(16)17)7(15-10)8(12)13/h5,8H,2-4H2,1H3,(H,16,17)
InChIKeyXDIHSFRKHCIQSC-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.14
Rot. Bonds4

About 4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid

4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid (PubChem CID 116728189) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid
PubChem CID116728189
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid
SMILESCOC1(c2ncc(C(=O)O)c(C(F)F)n2)CCC1
InChIInChI=1S/C11H12F2N2O3/c1-18-11(3-2-4-11)10-14-5-6(9(16)17)7(15-10)8(12)13/h5,8H,2-4H2,1H3,(H,16,17)
InChIKeyXDIHSFRKHCIQSC-UHFFFAOYSA-N
XLogP2.14
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methoxycyclohexyl)-4-methylpyrimidine-5-carboxylic acid
CID 116775071
4-ethyl-2-(1-methoxycyclopentyl)pyrimidine-5-carboxylic acid
CID 104611627
5-bromo-2-(1-methoxycyclohexyl)pyrimidine-4-carboxylic acid
CID 106512057
2-(1-ethoxycycloheptyl)-4-ethylpyrimidine-5-carboxylic acid
CID 116775102
4-(difluoromethyl)-2-(methylamino)pyrimidine-5-carboxylic acid
CID 62892836
4-(difluoromethyl)-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid
CID 62893011
4-cyclopropyl-2-(1-methoxy-4-methylcyclohexyl)pyrimidine-5-carboxylic acid
CID 116775134
2-cyclobutyl-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 64986088
5-(bromomethyl)-2-(1-methoxycyclohexyl)-4-propan-2-ylpyrimidine
CID 114205748
2-(1-methoxycyclobutyl)pyrimidin-5-amine
CID 116705146
2-(1-methoxycyclobutyl)pyrimidine-5-carbaldehyde
CID 116731008
[2-(1-methoxycyclopentyl)-4-propylpyrimidin-5-yl]methanamine
CID 114206006

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid (CID 116728189) is 4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid is COC1(c2ncc(C(=O)O)c(C(F)F)n2)CCC1.
What is the InChIKey of 4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid?
The InChIKey is XDIHSFRKHCIQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-18-11(3-2-4-11)10-14-5-6(9(16)17)7(15-10)8(12)13/h5,8H,2-4H2,1H3,(H,16,17).
What are the key properties of 4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid?
4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid has a molecular weight of 258.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(1-methoxycyclobutyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116728189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).