6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline

C36H32N14O6 — CID 159147051

IUPAC6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline
SMILESCOc1cc2ncnc(-c3nnnn3Cc3cccc(N)c3)c2cc1OC.COc1cc2ncnc(-c3nnnn3Cc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIInChI=1S/C18H15N7O4.C18H17N7O2/c1-28-15-7-13-14(8-16(15)29-2)19-10-20-17(13)18-21-22-23-24(18)9-11-4-3-5-12(6-11)25(26)27;1-26-15-7-13-14(8-16(15)27-2)20-10-21-17(13)18-22-23-24-25(18)9-11-4-3-5-12(19)6-11/h3-8,10H,9H2,1-2H3;3-8,10H,9,19H2,1-2H3
InChIKeyKIUUYWJPVBKQKA-UHFFFAOYSA-N
MW756.74 g/mol
LogP4.19
Rot. Bonds11

About 6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline

6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline (PubChem CID 159147051) has the molecular formula C36H32N14O6 and a molecular weight of 756.74 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline
PubChem CID159147051
Molecular FormulaC36H32N14O6
Molecular Weight756.74 g/mol
Exact Mass756.26
IUPAC Name6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline
SMILESCOc1cc2ncnc(-c3nnnn3Cc3cccc(N)c3)c2cc1OC.COc1cc2ncnc(-c3nnnn3Cc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIInChI=1S/C18H15N7O4.C18H17N7O2/c1-28-15-7-13-14(8-16(15)29-2)19-10-20-17(13)18-21-22-23-24(18)9-11-4-3-5-12(6-11)25(26)27;1-26-15-7-13-14(8-16(15)27-2)20-10-21-17(13)18-22-23-24-25(18)9-11-4-3-5-12(19)6-11/h3-8,10H,9H2,1-2H3;3-8,10H,9,19H2,1-2H3
InChIKeyKIUUYWJPVBKQKA-UHFFFAOYSA-N
XLogP4.19
TPSA244.84 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(6-ethoxy-7-methoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline
CID 89185732
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
3-[1-(2-methoxy-5-nitrophenyl)tetrazol-5-yl]aniline
CID 94971700
7-fluoro-6-methoxy-3-[(3-nitrophenyl)methyl]quinazolin-4-one
CID 166385923
5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide
CID 18558698
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
CID 113274124
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
1-[(3,4-dimethoxyphenyl)methyl]tetrazol-5-amine
CID 79506309
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
6-methoxy-4-[(5-nitro-2-pyridinyl)oxy]-7-phenylmethoxyquinoline
CID 68837215

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline?
The IUPAC name of 6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline (CID 159147051) is 6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline.
What is the SMILES notation for 6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline?
The canonical SMILES for 6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline is COc1cc2ncnc(-c3nnnn3Cc3cccc(N)c3)c2cc1OC.COc1cc2ncnc(-c3nnnn3Cc3cccc([N+](=O)[O-])c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline?
The InChIKey is KIUUYWJPVBKQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O4.C18H17N7O2/c1-28-15-7-13-14(8-16(15)29-2)19-10-20-17(13)18-21-22-23-24(18)9-11-4-3-5-12(6-11)25(26)27;1-26-15-7-13-14(8-16(15)27-2)20-10-21-17(13)18-22-23-24-25(18)9-11-4-3-5-12(19)6-11/h3-8,10H,9H2,1-2H3;3-8,10H,9,19H2,1-2H3.
What are the key properties of 6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline?
6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline has a molecular weight of 756.74 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline is sourced from PubChem (CID 159147051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).