ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate

C11H13N5O2 — CID 102972829

IUPACethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cn[nH]n2)nc1CC
InChIInChI=1S/C11H13N5O2/c1-3-8-7(11(17)18-4-2)5-12-10(14-8)9-6-13-16-15-9/h5-6H,3-4H2,1-2H3,(H,13,15,16)
InChIKeyKBQCSNFYVPSHCK-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.00
Rot. Bonds4

About ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate

ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate (PubChem CID 102972829) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate
PubChem CID102972829
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Nameethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cn[nH]n2)nc1CC
InChIInChI=1S/C11H13N5O2/c1-3-8-7(11(17)18-4-2)5-12-10(14-8)9-6-13-16-15-9/h5-6H,3-4H2,1-2H3,(H,13,15,16)
InChIKeyKBQCSNFYVPSHCK-UHFFFAOYSA-N
XLogP1.00
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029
ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 102972874
ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate
CID 102972858
ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
CID 102972749
ethyl 2-(diethylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972867
ethyl 2-cyclopropyl-4-ethylpyrimidine-5-carboxylate
CID 102972801
ethyl 2-(2-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107923921
ethyl 4-methyl-2-(6-methyl-2-pyridinyl)pyrimidine-5-carboxylate
CID 102972377
ethyl 4-ethyl-2-(3-methylbutyl)pyrimidine-5-carboxylate
CID 102972892
ethyl 2-(1-methylpyrazol-4-yl)-4-propylpyrimidine-5-carboxylate
CID 102972665
ethyl 2-[cyclopropyl(ethoxy)methyl]-4-ethylpyrimidine-5-carboxylate
CID 102972887
ethyl 4-ethyl-2-(2-methoxypropyl)pyrimidine-5-carboxylate
CID 102972907

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate (CID 102972829) is ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cn[nH]n2)nc1CC.
What is the InChIKey of ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate?
The InChIKey is KBQCSNFYVPSHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-3-8-7(11(17)18-4-2)5-12-10(14-8)9-6-13-16-15-9/h5-6H,3-4H2,1-2H3,(H,13,15,16).
What are the key properties of ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate?
ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate has a molecular weight of 247.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102972829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).