2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid

C7H6F2N2O3 — CID 121205741

IUPAC2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(C(F)F)cc1=O
InChIInChI=1S/C7H6F2N2O3/c8-7(9)4-1-5(12)11(3-10-4)2-6(13)14/h1,3,7H,2H2,(H,13,14)
InChIKeyQJODZHDTCJRJOA-UHFFFAOYSA-N
MW204.13 g/mol
LogP0.27
Rot. Bonds3

About 2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid

2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid (PubChem CID 121205741) has the molecular formula C7H6F2N2O3 and a molecular weight of 204.13 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid
PubChem CID121205741
Molecular FormulaC7H6F2N2O3
Molecular Weight204.13 g/mol
Exact Mass204.03
IUPAC Name2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(C(F)F)cc1=O
InChIInChI=1S/C7H6F2N2O3/c8-7(9)4-1-5(12)11(3-10-4)2-6(13)14/h1,3,7H,2H2,(H,13,14)
InChIKeyQJODZHDTCJRJOA-UHFFFAOYSA-N
XLogP0.27
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.13
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid (CID 121205741) is 2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid is O=C(O)Cn1cnc(C(F)F)cc1=O.
What is the InChIKey of 2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid?
The InChIKey is QJODZHDTCJRJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2O3/c8-7(9)4-1-5(12)11(3-10-4)2-6(13)14/h1,3,7H,2H2,(H,13,14).
What are the key properties of 2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid?
2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid has a molecular weight of 204.13 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-6-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 121205741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).