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

C23H23N7O2 — CID 15657977

IUPAC6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1cc(C(=O)O)ncn1
InChIInChI=1S/C23H23N7O2/c1-2-3-12-30(21-13-20(23(31)32)24-15-25-21)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22-26-28-29-27-22/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29)
InChIKeyFZIQTCZRAFNKFO-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.83
Rot. Bonds9

About 6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid

6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid (PubChem CID 15657977) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid
PubChem CID15657977
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1cc(C(=O)O)ncn1
InChIInChI=1S/C23H23N7O2/c1-2-3-12-30(21-13-20(23(31)32)24-15-25-21)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22-26-28-29-27-22/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29)
InChIKeyFZIQTCZRAFNKFO-UHFFFAOYSA-N
XLogP3.83
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid (CID 15657977) is 6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1cc(C(=O)O)ncn1.
What is the InChIKey of 6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid?
The InChIKey is FZIQTCZRAFNKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-2-3-12-30(21-13-20(23(31)32)24-15-25-21)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22-26-28-29-27-22/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29).
What are the key properties of 6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid?
6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 15657977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).