methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate

C16H16N8O6 — CID 159136151

IUPACmethyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)n2nnc(O)c2n1.COC(=O)c1cc(C)nc2c(O)nnn12
InChIInChI=1S/2C8H8N4O3/c1-4-3-5(8(14)15-2)9-6-7(13)10-11-12(4)6;1-4-3-5(8(14)15-2)12-6(9-4)7(13)10-11-12/h2*3,13H,1-2H3
InChIKeyKHNCECIGVMDSTP-UHFFFAOYSA-N
MW416.35 g/mol
LogP-0.15
Rot. Bonds2

About methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate

methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 159136151) has the molecular formula C16H16N8O6 and a molecular weight of 416.35 g/mol. Its IUPAC name is methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID159136151
Molecular FormulaC16H16N8O6
Molecular Weight416.35 g/mol
Exact Mass416.12
IUPAC Namemethyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)n2nnc(O)c2n1.COC(=O)c1cc(C)nc2c(O)nnn12
InChIInChI=1S/2C8H8N4O3/c1-4-3-5(8(14)15-2)9-6-7(13)10-11-12(4)6;1-4-3-5(8(14)15-2)12-6(9-4)7(13)10-11-12/h2*3,13H,1-2H3
InChIKeyKHNCECIGVMDSTP-UHFFFAOYSA-N
XLogP-0.15
TPSA179.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
CID 136630942
methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
CID 157323534
5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 136626441
methyl 3-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59461253
methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 29096465
methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate;2H-pyrrol-3-amine
CID 157067400
methyl 2-amino-6-methylpyrimidine-4-carboxylate
CID 818455
methyl 7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxylate
CID 59462259
methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 160635776
3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate
CID 158137720
methyl 3-amino-5-(1-hydroxyethenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 70317954
methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
CID 57412729

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate (CID 159136151) is methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C)n2nnc(O)c2n1.COC(=O)c1cc(C)nc2c(O)nnn12.
What is the InChIKey of methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is KHNCECIGVMDSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8N4O3/c1-4-3-5(8(14)15-2)9-6-7(13)10-11-12(4)6;1-4-3-5(8(14)15-2)12-6(9-4)7(13)10-11-12/h2*3,13H,1-2H3.
What are the key properties of methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 416.35 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 159136151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).