(7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C18H16N6O4 — CID 136736323

IUPAC(7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@H]2C=C(c3cccc([N+](=O)[O-])c3)Nc3nnnn32)c1OC
InChIInChI=1S/C18H16N6O4/c1-27-16-8-4-7-13(17(16)28-2)15-10-14(19-18-20-21-22-23(15)18)11-5-3-6-12(9-11)24(25)26/h3-10,15H,1-2H3,(H,19,20,22)/t15-/m1/s1
InChIKeyNWDDJCBSSHXUIQ-OAHLLOKOSA-N
MW380.36 g/mol
LogP2.65
Rot. Bonds5

About (7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

(7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136736323) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is (7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID136736323
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name(7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESCOc1cccc([C@H]2C=C(c3cccc([N+](=O)[O-])c3)Nc3nnnn32)c1OC
InChIInChI=1S/C18H16N6O4/c1-27-16-8-4-7-13(17(16)28-2)15-10-14(19-18-20-21-22-23(15)18)11-5-3-6-12(9-11)24(25)26/h3-10,15H,1-2H3,(H,19,20,22)/t15-/m1/s1
InChIKeyNWDDJCBSSHXUIQ-OAHLLOKOSA-N
XLogP2.65
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7S)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736307
7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2968242
(7S)-7-(2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 758413
(7R)-5-(3-bromophenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736290
7-(5-bromo-2-fluorophenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4199077
5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4157690
7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3723397
5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2969290
(7R)-5-(4-methoxyphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736295
(7S)-7-(2,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 675369
5-(4-bromophenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4099532
5-(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2921137

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 136736323) is (7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is COc1cccc([C@H]2C=C(c3cccc([N+](=O)[O-])c3)Nc3nnnn32)c1OC.
What is the InChIKey of (7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is NWDDJCBSSHXUIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16N6O4/c1-27-16-8-4-7-13(17(16)28-2)15-10-14(19-18-20-21-22-23(15)18)11-5-3-6-12(9-11)24(25)26/h3-10,15H,1-2H3,(H,19,20,22)/t15-/m1/s1.
What are the key properties of (7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
(7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 380.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(2,3-dimethoxyphenyl)-5-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136736323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).