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

C20H18ClN7O5 — CID 136767578

IUPAC(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl
InChIInChI=1S/C20H18ClN7O5/c1-10-17(19(29)23-14-9-15(32-2)13(21)8-16(14)33-3)18(27-20(22-10)24-25-26-27)11-5-4-6-12(7-11)28(30)31/h4-9,18H,1-3H3,(H,23,29)(H,22,24,26)/t18-/m1/s1
InChIKeyKLDIKUPWJWZVTJ-GOSISDBHSA-N
MW471.86 g/mol
LogP3.18
Rot. Bonds6

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

(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136767578) has the molecular formula C20H18ClN7O5 and a molecular weight of 471.86 g/mol. Its IUPAC name is (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136767578
Molecular FormulaC20H18ClN7O5
Molecular Weight471.86 g/mol
Exact Mass471.11
IUPAC Name(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl
InChIInChI=1S/C20H18ClN7O5/c1-10-17(19(29)23-14-9-15(32-2)13(21)8-16(14)33-3)18(27-20(22-10)24-25-26-27)11-5-4-6-12(7-11)28(30)31/h4-9,18H,1-3H3,(H,23,29)(H,22,24,26)/t18-/m1/s1
InChIKeyKLDIKUPWJWZVTJ-GOSISDBHSA-N
XLogP3.18
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.86
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

(7R)-N-(2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136865687
5-methyl-N-(2-methylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2947474
(7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679982
N-(2,3-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660071
N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660072
(7R)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1188360
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135880584
(4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1298755
(7R)-7-(3-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842859
7-(3-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792948
methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075983
2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135841013

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 136767578) is (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl.
What is the InChIKey of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KLDIKUPWJWZVTJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18ClN7O5/c1-10-17(19(29)23-14-9-15(32-2)13(21)8-16(14)33-3)18(27-20(22-10)24-25-26-27)11-5-4-6-12(7-11)28(30)31/h4-9,18H,1-3H3,(H,23,29)(H,22,24,26)/t18-/m1/s1.
What are the key properties of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 471.86 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136767578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).