butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H26N4O5 — CID 3240974

IUPACbutyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C20H26N4O5/c1-6-7-10-29-19(25)15-12(2)23-20-21-11-22-24(20)16(15)13-8-9-14(26-3)18(28-5)17(13)27-4/h8-9,11,16H,6-7,10H2,1-5H3,(H,21,22,23)
InChIKeyCXMAUAWYUCDSNT-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.94
Rot. Bonds8

About butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3240974) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebutyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3240974
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Namebutyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C20H26N4O5/c1-6-7-10-29-19(25)15-12(2)23-20-21-11-22-24(20)16(15)13-8-9-14(26-3)18(28-5)17(13)27-4/h8-9,11,16H,6-7,10H2,1-5H3,(H,21,22,23)
InChIKeyCXMAUAWYUCDSNT-UHFFFAOYSA-N
XLogP2.94
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3240974) is butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is CXMAUAWYUCDSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-6-7-10-29-19(25)15-12(2)23-20-21-11-22-24(20)16(15)13-8-9-14(26-3)18(28-5)17(13)27-4/h8-9,11,16H,6-7,10H2,1-5H3,(H,21,22,23).
What are the key properties of butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3240974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).