2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid

C13H17F3N2O3 — CID 79218419

IUPAC2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
SMILESCCc1nc(=O)n(CCC(F)(F)F)c(CC)c1CC(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-3-9-8(7-11(19)20)10(4-2)18(12(21)17-9)6-5-13(14,15)16/h3-7H2,1-2H3,(H,19,20)
InChIKeyNYJYLNKMRXGMJJ-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.95
Rot. Bonds6

About 2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid

2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid (PubChem CID 79218419) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
PubChem CID79218419
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
SMILESCCc1nc(=O)n(CCC(F)(F)F)c(CC)c1CC(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-3-9-8(7-11(19)20)10(4-2)18(12(21)17-9)6-5-13(14,15)16/h3-7H2,1-2H3,(H,19,20)
InChIKeyNYJYLNKMRXGMJJ-UHFFFAOYSA-N
XLogP1.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid (CID 79218419) is 2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid is CCc1nc(=O)n(CCC(F)(F)F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid?
The InChIKey is NYJYLNKMRXGMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-3-9-8(7-11(19)20)10(4-2)18(12(21)17-9)6-5-13(14,15)16/h3-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid?
2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid has a molecular weight of 306.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 79218419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).