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

C20H27N5O5 — CID 3245077

IUPACpentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C20H27N5O5/c1-6-7-8-11-30-19(26)15-12(2)21-20-22-23-24-25(20)16(15)13-9-10-14(27-3)18(29-5)17(13)28-4/h9-10,16H,6-8,11H2,1-5H3,(H,21,22,24)
InChIKeyXFNCBVMMGSZRPB-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.72
Rot. Bonds9

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

pentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3245077) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is pentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3245077
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Namepentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C20H27N5O5/c1-6-7-8-11-30-19(26)15-12(2)21-20-22-23-24-25(20)16(15)13-9-10-14(27-3)18(29-5)17(13)28-4/h9-10,16H,6-8,11H2,1-5H3,(H,21,22,24)
InChIKeyXFNCBVMMGSZRPB-UHFFFAOYSA-N
XLogP2.72
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of pentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of pentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 3245077) is pentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for pentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for pentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of pentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XFNCBVMMGSZRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-6-7-8-11-30-19(26)15-12(2)21-20-22-23-24-25(20)16(15)13-9-10-14(27-3)18(29-5)17(13)28-4/h9-10,16H,6-8,11H2,1-5H3,(H,21,22,24).
What are the key properties of pentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
pentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3245077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).