methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate

C12H12N4O2S — CID 114738243

IUPACmethyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cncs2)nc2c1CNCC2
InChIInChI=1S/C12H12N4O2S/c1-18-12(17)10-7-4-13-3-2-8(7)15-11(16-10)9-5-14-6-19-9/h5-6,13H,2-4H2,1H3
InChIKeyPECFEAZHACHLJS-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.03
Rot. Bonds2

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

methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate (PubChem CID 114738243) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
PubChem CID114738243
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Namemethyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cncs2)nc2c1CNCC2
InChIInChI=1S/C12H12N4O2S/c1-18-12(17)10-7-4-13-3-2-8(7)15-11(16-10)9-5-14-6-19-9/h5-6,13H,2-4H2,1H3
InChIKeyPECFEAZHACHLJS-UHFFFAOYSA-N
XLogP1.03
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate (CID 114738243) is methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2cncs2)nc2c1CNCC2.
What is the InChIKey of methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The InChIKey is PECFEAZHACHLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-18-12(17)10-7-4-13-3-2-8(7)15-11(16-10)9-5-14-6-19-9/h5-6,13H,2-4H2,1H3.
What are the key properties of methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 114738243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).