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

C14H22N2O3 — CID 113471957

IUPAC2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid
SMILESCCCC(C)(C)n1c(C)c(CC(=O)O)c(C)nc1=O
InChIInChI=1S/C14H22N2O3/c1-6-7-14(4,5)16-10(3)11(8-12(17)18)9(2)15-13(16)19/h6-8H2,1-5H3,(H,17,18)
InChIKeyCCKPLEAYLCSMTJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.02
Rot. Bonds5

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

2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 113471957) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid
PubChem CID113471957
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid
SMILESCCCC(C)(C)n1c(C)c(CC(=O)O)c(C)nc1=O
InChIInChI=1S/C14H22N2O3/c1-6-7-14(4,5)16-10(3)11(8-12(17)18)9(2)15-13(16)19/h6-8H2,1-5H3,(H,17,18)
InChIKeyCCKPLEAYLCSMTJ-UHFFFAOYSA-N
XLogP2.02
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid (CID 113471957) is 2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid is CCCC(C)(C)n1c(C)c(CC(=O)O)c(C)nc1=O.
What is the InChIKey of 2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is CCKPLEAYLCSMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-6-7-14(4,5)16-10(3)11(8-12(17)18)9(2)15-13(16)19/h6-8H2,1-5H3,(H,17,18).
What are the key properties of 2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid?
2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 266.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-1-(2-methylpentan-2-yl)-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 113471957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).