2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid

C11H12N2O4 — CID 42742224

IUPAC2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid
SMILESC=CCOC(=O)c1c(C)nc(C)nc1C(=O)O
InChIInChI=1S/C11H12N2O4/c1-4-5-17-11(16)8-6(2)12-7(3)13-9(8)10(14)15/h4H,1,5H2,2-3H3,(H,14,15)
InChIKeyHPEIYUFZUKDXSB-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.13
Rot. Bonds4

About 2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid

2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid (PubChem CID 42742224) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid
PubChem CID42742224
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid
SMILESC=CCOC(=O)c1c(C)nc(C)nc1C(=O)O
InChIInChI=1S/C11H12N2O4/c1-4-5-17-11(16)8-6(2)12-7(3)13-9(8)10(14)15/h4H,1,5H2,2-3H3,(H,14,15)
InChIKeyHPEIYUFZUKDXSB-UHFFFAOYSA-N
XLogP1.13
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) 3,6-dimethylpyrazine-2,5-dicarboxylate
CID 146258355
prop-2-enyl 4-[4-(2-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 4566874
prop-2-enyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3258092
prop-2-enyl 2,4,6-trimethylbenzoate
CID 15783311
3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate
CID 177389903
prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 5033555
bis(prop-2-enyl) 2,4,5,6-tetrafluorobenzene-1,3-dicarboxylate
CID 71338498
prop-2-enyl 4-methyl-6-(3-methylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 42742233
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766
prop-2-enyl 4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 42743347
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
6-methyl-3-(prop-2-enoxycarbonylamino)pyridine-2-carboxylic acid
CID 68819422

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid?
The IUPAC name of 2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid (CID 42742224) is 2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid is C=CCOC(=O)c1c(C)nc(C)nc1C(=O)O.
What is the InChIKey of 2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid?
The InChIKey is HPEIYUFZUKDXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-4-5-17-11(16)8-6(2)12-7(3)13-9(8)10(14)15/h4H,1,5H2,2-3H3,(H,14,15).
What are the key properties of 2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid?
2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-prop-2-enoxycarbonylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 42742224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).