ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C21H21N5O4 — CID 1162476

IUPACethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nnnn2[C@@H]1c1cc(OC)ccc1OC
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)15-12-14(28-2)10-11-16(15)29-3/h5-12,19H,4H2,1-3H3,(H,22,23,25)/t19-/m1/s1
InChIKeyIBHKIBLCWMPDBS-LJQANCHMSA-N
MW407.43 g/mol
LogP2.68
Rot. Bonds6

About ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1162476) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1162476
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Nameethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nnnn2[C@@H]1c1cc(OC)ccc1OC
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)15-12-14(28-2)10-11-16(15)29-3/h5-12,19H,4H2,1-3H3,(H,22,23,25)/t19-/m1/s1
InChIKeyIBHKIBLCWMPDBS-LJQANCHMSA-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 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135548923
ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2111980
ethyl (7S)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 693619
ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4891634
(7S)-7-(2,5-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135737236
ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1178894
methyl (7S)-7-(2,5-dimethoxyphenyl)-6-(4-ethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075771
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
cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413097
propyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845750
ethyl (4R)-4-(2-methoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888594

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 1162476) is ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nnnn2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is IBHKIBLCWMPDBS-LJQANCHMSA-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)15-12-14(28-2)10-11-16(15)29-3/h5-12,19H,4H2,1-3H3,(H,22,23,25)/t19-/m1/s1.
What are the key properties of ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7R)-7-(2,5-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 (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1162476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).