7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid

C23H20N8O2 — CID 173137940

IUPAC7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2-c2cnc(N)nc2)n2nnnc2N1Cc1ccccc1
InChIInChI=1S/C23H20N8O2/c1-14-19(21(32)33)20(18-10-6-5-9-17(18)16-11-25-22(24)26-12-16)31-23(27-28-29-31)30(14)13-15-7-3-2-4-8-15/h2-12,20H,13H2,1H3,(H,32,33)(H2,24,25,26)
InChIKeyVBHMPDGOVPMOLE-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.68
Rot. Bonds5

About 7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 173137940) has the molecular formula C23H20N8O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID173137940
Molecular FormulaC23H20N8O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2-c2cnc(N)nc2)n2nnnc2N1Cc1ccccc1
InChIInChI=1S/C23H20N8O2/c1-14-19(21(32)33)20(18-10-6-5-9-17(18)16-11-25-22(24)26-12-16)31-23(27-28-29-31)30(14)13-15-7-3-2-4-8-15/h2-12,20H,13H2,1H3,(H,32,33)(H2,24,25,26)
InChIKeyVBHMPDGOVPMOLE-UHFFFAOYSA-N
XLogP2.68
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2-aminopyrimidin-5-yl)boronic acid;benzyl 7-[2-(2-aminopyrimidin-5-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate;benzyl 7-(2-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 159592648
1-benzyl-2,6-dimethyl-4-(2-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67938081
benzyl (7R)-7-[2-(3-carbamoylphenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 143921450
7-[2,3-bis(4-fluorophenyl)naphthalen-1-yl]-4,5-dimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 25167698
benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 143740333
5-methyl-7-[2-(4-phenylmethoxyphenyl)phenyl]-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 91103414
benzyl 7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827160
ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2111980
1-[7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2978103
N-benzyl-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 95060249
N-benzyl-2-[5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 53046433
2-amino-6-benzyl-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-one
CID 67237434

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 173137940) is 7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC1=C(C(=O)O)C(c2ccccc2-c2cnc(N)nc2)n2nnnc2N1Cc1ccccc1.
What is the InChIKey of 7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is VBHMPDGOVPMOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2/c1-14-19(21(32)33)20(18-10-6-5-9-17(18)16-11-25-22(24)26-12-16)31-23(27-28-29-31)30(14)13-15-7-3-2-4-8-15/h2-12,20H,13H2,1H3,(H,32,33)(H2,24,25,26).
What are the key properties of 7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 440.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-aminopyrimidin-5-yl)phenyl]-4-benzyl-5-methyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 173137940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).