3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid

C16H26N2O3 — CID 65293363

IUPAC3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(=O)n(C(C)CC(C)C)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C16H26N2O3/c1-9(2)7-11(4)18-13(6)14(8-10(3)15(19)20)12(5)17-16(18)21/h9-11H,7-8H2,1-6H3,(H,19,20)
InChIKeyHZCKOWNQRRWXHG-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.73
Rot. Bonds6

About 3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid

3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 65293363) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID65293363
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(=O)n(C(C)CC(C)C)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C16H26N2O3/c1-9(2)7-11(4)18-13(6)14(8-10(3)15(19)20)12(5)17-16(18)21/h9-11H,7-8H2,1-6H3,(H,19,20)
InChIKeyHZCKOWNQRRWXHG-UHFFFAOYSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid (CID 65293363) is 3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(=O)n(C(C)CC(C)C)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is HZCKOWNQRRWXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-9(2)7-11(4)18-13(6)14(8-10(3)15(19)20)12(5)17-16(18)21/h9-11H,7-8H2,1-6H3,(H,19,20).
What are the key properties of 3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid?
3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 294.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65293363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).