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

C19H25N5O5 — CID 3239549

IUPACbutyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C19H25N5O5/c1-6-7-10-29-18(25)14-11(2)20-19-21-22-23-24(19)15(14)12-8-9-13(26-3)17(28-5)16(12)27-4/h8-9,15H,6-7,10H2,1-5H3,(H,20,21,23)
InChIKeyVTELDIKXHJOMNF-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.33
Rot. Bonds8

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

butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3239549) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebutyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3239549
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Namebutyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C19H25N5O5/c1-6-7-10-29-18(25)14-11(2)20-19-21-22-23-24(19)15(14)12-8-9-13(26-3)17(28-5)16(12)27-4/h8-9,15H,6-7,10H2,1-5H3,(H,20,21,23)
InChIKeyVTELDIKXHJOMNF-UHFFFAOYSA-N
XLogP2.33
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

octyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719849
pentyl 7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135545752
pentyl (7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842907
propyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845750
pentyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842912
heptyl (7R)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719941
methyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696125
heptyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572491
cyclohexyl (7S)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136821189
heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719959
propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827215
butyl 7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805822

Frequently Asked Questions

What is the IUPAC name of butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 3239549) is butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VTELDIKXHJOMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-6-7-10-29-18(25)14-11(2)20-19-21-22-23-24(19)15(14)12-8-9-13(26-3)17(28-5)16(12)27-4/h8-9,15H,6-7,10H2,1-5H3,(H,20,21,23).
What are the key properties of butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3239549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).