ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate

C12H11N3O2 — CID 122239334

IUPACethyl 6-pyridin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccncc2)ncn1
InChIInChI=1S/C12H11N3O2/c1-2-17-12(16)11-7-10(14-8-15-11)9-3-5-13-6-4-9/h3-8H,2H2,1H3
InChIKeyNECKMTXJORCZMM-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.72
Rot. Bonds3

About ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate

ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate (PubChem CID 122239334) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-pyridin-4-ylpyrimidine-4-carboxylate
PubChem CID122239334
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Nameethyl 6-pyridin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccncc2)ncn1
InChIInChI=1S/C12H11N3O2/c1-2-17-12(16)11-7-10(14-8-15-11)9-3-5-13-6-4-9/h3-8H,2H2,1H3
InChIKeyNECKMTXJORCZMM-UHFFFAOYSA-N
XLogP1.72
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
CID 71285314
ethyl 4-(6-chloropyrimidin-4-yl)benzoate
CID 24902046
ethyl 4-(4-ethoxyphenyl)pyridine-2-carboxylate
CID 162649952
ethyl 3,6-dipyridin-4-ylpyridine-2-carboxylate
CID 46317820
ethyl 6-phenyl-2H-pyrimidin-2-ide-4-carboxylate;yttrium
CID 134840915
ethyl pyridine-2-carboxylate
CID 17307
ethyl 1-propan-2-yl-5-pyridin-4-ylpyrazole-3-carboxylate
CID 137422329
ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889
2-amino-3-(2-ethoxycarbonyl-4-pyridinyl)propanoic acid
CID 90034851
ethyl 4-methyl-2-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 134861602
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
ethyl 2-methoxy-5-pyridin-4-ylpyridine-3-carboxylate
CID 46317910

Frequently Asked Questions

What is the IUPAC name of ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate (CID 122239334) is ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2ccncc2)ncn1.
What is the InChIKey of ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate?
The InChIKey is NECKMTXJORCZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-17-12(16)11-7-10(14-8-15-11)9-3-5-13-6-4-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate?
ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate has a molecular weight of 229.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 122239334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).