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

C19H17N7O4 — CID 1181469

IUPAC(7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O4/c1-11-16(18(27)21-13-8-4-6-10-15(13)30-2)17(25-19(20-11)22-23-24-25)12-7-3-5-9-14(12)26(28)29/h3-10,17H,1-2H3,(H,21,27)(H,20,22,24)/t17-/m0/s1
InChIKeyYTGLOHJLDZFSHN-KRWDZBQOSA-N
MW407.39 g/mol
LogP2.52
Rot. Bonds5

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

(7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1181469) has the molecular formula C19H17N7O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is (7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1181469
Molecular FormulaC19H17N7O4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name(7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O4/c1-11-16(18(27)21-13-8-4-6-10-15(13)30-2)17(25-19(20-11)22-23-24-25)12-7-3-5-9-14(12)26(28)29/h3-10,17H,1-2H3,(H,21,27)(H,20,22,24)/t17-/m0/s1
InChIKeyYTGLOHJLDZFSHN-KRWDZBQOSA-N
XLogP2.52
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
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)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842878
7-(2-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 5062310
(7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136755084
(7S)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 696393
(7S)-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181419
2-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575518
7-(furan-2-yl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805570
(7R)-N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135680008
7-(3-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792948
(7R)-7-(3-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842859
(7R)-7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878424
N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660072

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 1181469) is (7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YTGLOHJLDZFSHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17N7O4/c1-11-16(18(27)21-13-8-4-6-10-15(13)30-2)17(25-19(20-11)22-23-24-25)12-7-3-5-9-14(12)26(28)29/h3-10,17H,1-2H3,(H,21,27)(H,20,22,24)/t17-/m0/s1.
What are the key properties of (7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 407.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1181469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).