2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid

C8H10N2O4 — CID 154000173

IUPAC2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid
SMILESCCOC(=O)C1N=CC=CN1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-2-14-7(11)6-9-4-3-5-10(6)8(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeyUZSCDHJPMIGTMI-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.45
Rot. Bonds2

About 2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid

2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid (PubChem CID 154000173) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid
PubChem CID154000173
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid
SMILESCCOC(=O)C1N=CC=CN1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-2-14-7(11)6-9-4-3-5-10(6)8(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKeyUZSCDHJPMIGTMI-UHFFFAOYSA-N
XLogP0.45
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
ethyl 3,4-dihydro-2H-pyrrole-2-carboxylate
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CID 71274319
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
CID 142951121
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
ethyl 2-hydroxy-1-methyl-3H-pyrazole-3-carboxylate
CID 70239734
ethyl 2-bromo-2-methyl-3H-pyridine-3-carboxylate
CID 163982825
ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 174903324
ethyl 2H-pyrido[1,2-a]pyrimidine-2-carboxylate
CID 141053128

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid (CID 154000173) is 2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid is CCOC(=O)C1N=CC=CN1C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid?
The InChIKey is UZSCDHJPMIGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-2-14-7(11)6-9-4-3-5-10(6)8(12)13/h3-6H,2H2,1H3,(H,12,13).
What are the key properties of 2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid?
2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2H-pyrimidine-1-carboxylic acid is sourced from PubChem (CID 154000173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).