7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid

C21H19N5O5 — CID 91329732

IUPAC7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cccc(COc2ccccc2C2C(C(=O)O)C(C)=Nc3nnnn32)c1
InChIInChI=1S/C21H19N5O5/c1-12-17(19(27)28)18(26-21(22-12)23-24-25-26)15-8-3-4-9-16(15)31-11-13-6-5-7-14(10-13)20(29)30-2/h3-10,17-18H,11H2,1-2H3,(H,27,28)
InChIKeySWODYGUNYVCAOB-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.43
Rot. Bonds6

About 7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 91329732) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is 7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID91329732
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cccc(COc2ccccc2C2C(C(=O)O)C(C)=Nc3nnnn32)c1
InChIInChI=1S/C21H19N5O5/c1-12-17(19(27)28)18(26-21(22-12)23-24-25-26)15-8-3-4-9-16(15)31-11-13-6-5-7-14(10-13)20(29)30-2/h3-10,17-18H,11H2,1-2H3,(H,27,28)
InChIKeySWODYGUNYVCAOB-UHFFFAOYSA-N
XLogP2.43
TPSA128.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 91103414
benzyl 7-[2-(2-cyanophenyl)phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 90754040
benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 91154312
7-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 91078121
methyl 3-[[2-(2-methylprop-1-enyl)phenoxy]methyl]benzoate
CID 10827780
methyl 3-[[2-(difluoromethyl)phenoxy]methyl]benzoate
CID 155146099
methyl 3-[[2-[(2-methylphenyl)carbamoyl]phenoxy]methyl]benzoate
CID 2995814
methyl 7-[2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135885074
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
methyl 2,6-dimethyl-4-[2-[(3-methylphenyl)methoxy]phenyl]-1,4-dihydropyridine-3-carboxylate
CID 13242150
methyl 4-[[2-(8-oxo-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-9-yl)phenoxy]methyl]benzoate
CID 135781187
(7R)-5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 993210

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 91329732) is 7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid is COC(=O)c1cccc(COc2ccccc2C2C(C(=O)O)C(C)=Nc3nnnn32)c1.
What is the InChIKey of 7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is SWODYGUNYVCAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-12-17(19(27)28)18(26-21(22-12)23-24-25-26)15-8-3-4-9-16(15)31-11-13-6-5-7-14(10-13)20(29)30-2/h3-10,17-18H,11H2,1-2H3,(H,27,28).
What are the key properties of 7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 421.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3-methoxycarbonylphenyl)methoxy]phenyl]-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 91329732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).