2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate

C9H12N2O3 — CID 172999858

IUPAC2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate
SMILESCC(C)COC(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-6(2)5-14-9(13)8-10-4-3-7(12)11-8/h3-4,6H,5H2,1-2H3,(H,10,11,12)
InChIKeyJRNUUQDEFUMFMW-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.58
Rot. Bonds3

About 2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate

2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate (PubChem CID 172999858) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate
PubChem CID172999858
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate
SMILESCC(C)COC(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-6(2)5-14-9(13)8-10-4-3-7(12)11-8/h3-4,6H,5H2,1-2H3,(H,10,11,12)
InChIKeyJRNUUQDEFUMFMW-UHFFFAOYSA-N
XLogP0.58
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 6-oxo-1,6-dihydropyrimidine-2-carboxylate
CID 66290469
(R)-2-(1-Acetoxy-ethyl)-3H-pyrimidin-4-one
CID 11105982
2-(Methoxymethyl)pyrimidin-4(1H)-one
CID 14306129
1-(6-oxo-1H-pyrimidin-2-yl)ethyl acetate
CID 22328641
ethyl 6-oxo-1H-pyrimidine-2-carboxylate
CID 54150298
2-(Ethoxymethyl)pyrimidin-4-ol
CID 65667549
Ethyl 4-hydroxy-5-methylpyrimidine-2-carboxylate
CID 67444534
Ethyl 1-(dimethylamino)-6-oxopyrimidine-2-carboxylate
CID 69181388
2-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 140930143
(6-oxo-1H-pyrimidin-2-yl)methyl 2-methylprop-2-enoate
CID 170127442
butyl 6-oxo-1H-pyrimidine-2-carboxylate
CID 172999767
butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate
CID 172999936

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate?
The IUPAC name of 2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate (CID 172999858) is 2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate is CC(C)COC(=O)c1nccc(=O)[nH]1.
What is the InChIKey of 2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate?
The InChIKey is JRNUUQDEFUMFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)5-14-9(13)8-10-4-3-7(12)11-8/h3-4,6H,5H2,1-2H3,(H,10,11,12).
What are the key properties of 2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate?
2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-oxo-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 172999858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).