4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid

C22H21N7O2 — CID 15657904

IUPAC4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)O
InChIInChI=1S/C22H21N7O2/c1-2-11-29(21-19(22(30)31)12-23-14-24-21)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)20-25-27-28-26-20/h3-10,12,14H,2,11,13H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKeyQLYHVKQIKYGJHI-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.44
Rot. Bonds8

About 4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid

4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 15657904) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
PubChem CID15657904
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)O
InChIInChI=1S/C22H21N7O2/c1-2-11-29(21-19(22(30)31)12-23-14-24-21)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)20-25-27-28-26-20/h3-10,12,14H,2,11,13H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKeyQLYHVKQIKYGJHI-UHFFFAOYSA-N
XLogP3.44
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid (CID 15657904) is 4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid is CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)O.
What is the InChIKey of 4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is QLYHVKQIKYGJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-2-11-29(21-19(22(30)31)12-23-14-24-21)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)20-25-27-28-26-20/h3-10,12,14H,2,11,13H2,1H3,(H,30,31)(H,25,26,27,28).
What are the key properties of 4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 415.46 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 15657904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).