ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C21H21N5O4 — CID 135548923

IUPACethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nnnn2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H21N5O4/c1-4-30-20(27)17-18(13-8-6-5-7-9-13)22-21-23-24-25-26(21)19(17)14-10-11-15(28-2)16(12-14)29-3/h5-12,19H,4H2,1-3H3,(H,22,23,25)
InChIKeyINHDWYDBAJUEGU-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.68
Rot. Bonds6

About ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135548923) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135548923
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Nameethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nnnn2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H21N5O4/c1-4-30-20(27)17-18(13-8-6-5-7-9-13)22-21-23-24-25-26(21)19(17)14-10-11-15(28-2)16(12-14)29-3/h5-12,19H,4H2,1-3H3,(H,22,23,25)
InChIKeyINHDWYDBAJUEGU-UHFFFAOYSA-N
XLogP2.68
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl (7S)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 693619
ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1162476
ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888605
ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2111980
2-methoxyethyl (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776632
ethyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826391
pentyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842912
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 694084
prop-2-enyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827408
benzyl 7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826689
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776543
methyl 6-benzoyl-7-(3,4-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4200414

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135548923) is ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nnnn2C1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is INHDWYDBAJUEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-4-30-20(27)17-18(13-8-6-5-7-9-13)22-21-23-24-25-26(21)19(17)14-10-11-15(28-2)16(12-14)29-3/h5-12,19H,4H2,1-3H3,(H,22,23,25).
What are the key properties of ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135548923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).