ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate

C9H12N2O3 — CID 135453694

IUPACethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C)[nH]c(=O)c1C
InChIInChI=1S/C9H12N2O3/c1-4-14-9(13)7-5(2)8(12)11-6(3)10-7/h4H2,1-3H3,(H,10,11,12)
InChIKeyXGSSAVKYZMJLPD-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.56
Rot. Bonds2

About ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate

ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135453694) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135453694
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C)[nH]c(=O)c1C
InChIInChI=1S/C9H12N2O3/c1-4-14-9(13)7-5(2)8(12)11-6(3)10-7/h4H2,1-3H3,(H,10,11,12)
InChIKeyXGSSAVKYZMJLPD-UHFFFAOYSA-N
XLogP0.56
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate (CID 135453694) is ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate is CCOC(=O)c1nc(C)[nH]c(=O)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is XGSSAVKYZMJLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-4-14-9(13)7-5(2)8(12)11-6(3)10-7/h4H2,1-3H3,(H,10,11,12).
What are the key properties of ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate?
ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135453694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).