(3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H16N4O3 — CID 2121863

IUPAC(3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1cccc(COC(=O)c2nc3nc(C)cc(C)n3n2)c1
InChIInChI=1S/C16H16N4O3/c1-10-7-11(2)20-16(17-10)18-14(19-20)15(21)23-9-12-5-4-6-13(8-12)22-3/h4-8H,9H2,1-3H3
InChIKeyICFKILHWKQPKGV-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.11
Rot. Bonds4

About (3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2121863) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2121863
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name(3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1cccc(COC(=O)c2nc3nc(C)cc(C)n3n2)c1
InChIInChI=1S/C16H16N4O3/c1-10-7-11(2)20-16(17-10)18-14(19-20)15(21)23-9-12-5-4-6-13(8-12)22-3/h4-8H,9H2,1-3H3
InChIKeyICFKILHWKQPKGV-UHFFFAOYSA-N
XLogP2.11
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2121863) is (3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COc1cccc(COC(=O)c2nc3nc(C)cc(C)n3n2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ICFKILHWKQPKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-10-7-11(2)20-16(17-10)18-14(19-20)15(21)23-9-12-5-4-6-13(8-12)22-3/h4-8H,9H2,1-3H3.
What are the key properties of (3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2121863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).