N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C20H19N7O3 — CID 135660071

IUPACN-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2C)C(c2cccc([N+](=O)[O-])c2)n2nnnc2N1
InChIInChI=1S/C20H19N7O3/c1-11-6-4-9-16(12(11)2)22-19(28)17-13(3)21-20-23-24-25-26(20)18(17)14-7-5-8-15(10-14)27(29)30/h4-10,18H,1-3H3,(H,22,28)(H,21,23,25)
InChIKeyYGFBYQCMSNCBGI-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.13
Rot. Bonds4

About N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660071) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135660071
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC NameN-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2C)C(c2cccc([N+](=O)[O-])c2)n2nnnc2N1
InChIInChI=1S/C20H19N7O3/c1-11-6-4-9-16(12(11)2)22-19(28)17-13(3)21-20-23-24-25-26(20)18(17)14-7-5-8-15(10-14)27(29)30/h4-10,18H,1-3H3,(H,22,28)(H,21,23,25)
InChIKeyYGFBYQCMSNCBGI-UHFFFAOYSA-N
XLogP3.13
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-methyl-N-(2-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2947474
(7R)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1188360
N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660072
(7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679982
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136767578
(7R)-N-(2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136865687
(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1420886
5-methyl-N-(3-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662787
7-(5-bromofuran-2-yl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660834
(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 993194
(7R)-7-(4-chlorophenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 993218
(7R)-N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679991

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660071) is N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2C)C(c2cccc([N+](=O)[O-])c2)n2nnnc2N1.
What is the InChIKey of N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YGFBYQCMSNCBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-11-6-4-9-16(12(11)2)22-19(28)17-13(3)21-20-23-24-25-26(20)18(17)14-7-5-8-15(10-14)27(29)30/h4-10,18H,1-3H3,(H,22,28)(H,21,23,25).
What are the key properties of N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).