2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

C10H12F2N2O3 — CID 115408224

IUPAC2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CC(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C10H12F2N2O3/c1-5-7(3-9(15)16)6(2)14(4-8(11)12)10(17)13-5/h8H,3-4H2,1-2H3,(H,15,16)
InChIKeyMWUYKVIPIKKBFQ-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.75
Rot. Bonds4

About 2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 115408224) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
PubChem CID115408224
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CC(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C10H12F2N2O3/c1-5-7(3-9(15)16)6(2)14(4-8(11)12)10(17)13-5/h8H,3-4H2,1-2H3,(H,15,16)
InChIKeyMWUYKVIPIKKBFQ-UHFFFAOYSA-N
XLogP0.75
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
CID 43145190
3-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
CID 43327715
2-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
CID 62097253
3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227196
2-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 63227242
2-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227243
2-[4,6-Dimethyl-2-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]acetic acid
CID 63828817
3-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65293738
3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65294024
2-[4,6-Diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 79218419
2-[4,6-Diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
CID 79219323
2-[1-[2-(2,2-Difluoroethoxy)ethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 105918887

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (CID 115408224) is 2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is Cc1nc(=O)n(CC(F)F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is MWUYKVIPIKKBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c1-5-7(3-9(15)16)6(2)14(4-8(11)12)10(17)13-5/h8H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 246.21 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 115408224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).