2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid

C10H14N2O4 — CID 91146868

IUPAC2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
SMILESCn1c(C(C)(C)C)nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C10H14N2O4/c1-10(2,3)9-11-5(8(15)16)6(13)7(14)12(9)4/h13H,1-4H3,(H,15,16)
InChIKeyJKHBIMRWRTWKRP-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.48
Rot. Bonds1

About 2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid

2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (PubChem CID 91146868) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
PubChem CID91146868
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
SMILESCn1c(C(C)(C)C)nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C10H14N2O4/c1-10(2,3)9-11-5(8(15)16)6(13)7(14)12(9)4/h13H,1-4H3,(H,15,16)
InChIKeyJKHBIMRWRTWKRP-UHFFFAOYSA-N
XLogP0.48
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (CID 91146868) is 2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is Cn1c(C(C)(C)C)nc(C(=O)O)c(O)c1=O.
What is the InChIKey of 2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is JKHBIMRWRTWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-10(2,3)9-11-5(8(15)16)6(13)7(14)12(9)4/h13H,1-4H3,(H,15,16).
What are the key properties of 2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 91146868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).