4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid

C12H8F2N2O3 — CID 102973648

IUPAC4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1COc1cc(F)cc(F)c1
InChIInChI=1S/C12H8F2N2O3/c13-7-1-8(14)3-9(2-7)19-5-11-10(12(17)18)4-15-6-16-11/h1-4,6H,5H2,(H,17,18)
InChIKeyBYURBKCMHWHZPX-UHFFFAOYSA-N
MW266.20 g/mol
LogP2.03
Rot. Bonds4

About 4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid

4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973648) has the molecular formula C12H8F2N2O3 and a molecular weight of 266.20 g/mol. Its IUPAC name is 4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973648
Molecular FormulaC12H8F2N2O3
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1COc1cc(F)cc(F)c1
InChIInChI=1S/C12H8F2N2O3/c13-7-1-8(14)3-9(2-7)19-5-11-10(12(17)18)4-15-6-16-11/h1-4,6H,5H2,(H,17,18)
InChIKeyBYURBKCMHWHZPX-UHFFFAOYSA-N
XLogP2.03
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973709
4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973493
4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475
4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973523
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973498
4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973591
4-(2,3-dihydro-1H-inden-5-yloxymethyl)pyrimidine-5-carboxylic acid
CID 102973562
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973511
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973672
4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 103261267

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid (CID 102973648) is 4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1COc1cc(F)cc(F)c1.
What is the InChIKey of 4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is BYURBKCMHWHZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3/c13-7-1-8(14)3-9(2-7)19-5-11-10(12(17)18)4-15-6-16-11/h1-4,6H,5H2,(H,17,18).
What are the key properties of 4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 266.20 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).