ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate

C12H14N6O2 — CID 114738039

IUPACethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ncn[nH]2)nc2c1CNCC2
InChIInChI=1S/C12H14N6O2/c1-2-20-12(19)9-7-5-13-4-3-8(7)16-11(17-9)10-14-6-15-18-10/h6,13H,2-5H2,1H3,(H,14,15,18)
InChIKeyYAFFUMBNVJRYPU-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.08
Rot. Bonds3

About ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate

ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate (PubChem CID 114738039) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
PubChem CID114738039
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Nameethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ncn[nH]2)nc2c1CNCC2
InChIInChI=1S/C12H14N6O2/c1-2-20-12(19)9-7-5-13-4-3-8(7)16-11(17-9)10-14-6-15-18-10/h6,13H,2-5H2,1H3,(H,14,15,18)
InChIKeyYAFFUMBNVJRYPU-UHFFFAOYSA-N
XLogP0.08
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate with MolForge

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Related Compounds

ethyl 2-(1-methylimidazol-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738081
ethyl 2-(diethylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738064
ethyl 2-butan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738102
ethyl 2-(2-methylcyclopropyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738097
ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate
CID 70278800
ethyl 4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine-3-carboxylate
CID 84666770
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
methyl 2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738174
ethyl 2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)acetate
CID 56777005
2-(1-methylimidazol-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylic acid
CID 114738810
methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738247
2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylic acid
CID 114738851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate (CID 114738039) is ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2ncn[nH]2)nc2c1CNCC2.
What is the InChIKey of ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The InChIKey is YAFFUMBNVJRYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-2-20-12(19)9-7-5-13-4-3-8(7)16-11(17-9)10-14-6-15-18-10/h6,13H,2-5H2,1H3,(H,14,15,18).
What are the key properties of ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 114738039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).