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

C24H25N7O2 — CID 10094936

IUPAC4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O
InChIInChI=1S/C24H25N7O2/c1-3-4-13-31(23-21(24(32)33)14-25-16(2)26-23)15-17-9-11-18(12-10-17)19-7-5-6-8-20(19)22-27-29-30-28-22/h5-12,14H,3-4,13,15H2,1-2H3,(H,32,33)(H,27,28,29,30)
InChIKeyRJSWYMPJCFDFTK-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.14
Rot. Bonds9

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

4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid (PubChem CID 10094936) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid
PubChem CID10094936
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O
InChIInChI=1S/C24H25N7O2/c1-3-4-13-31(23-21(24(32)33)14-25-16(2)26-23)15-17-9-11-18(12-10-17)19-7-5-6-8-20(19)22-27-29-30-28-22/h5-12,14H,3-4,13,15H2,1-2H3,(H,32,33)(H,27,28,29,30)
InChIKeyRJSWYMPJCFDFTK-UHFFFAOYSA-N
XLogP4.14
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid (CID 10094936) is 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O.
What is the InChIKey of 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is RJSWYMPJCFDFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-3-4-13-31(23-21(24(32)33)14-25-16(2)26-23)15-17-9-11-18(12-10-17)19-7-5-6-8-20(19)22-27-29-30-28-22/h5-12,14H,3-4,13,15H2,1-2H3,(H,32,33)(H,27,28,29,30).
What are the key properties of 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid?
4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 443.51 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 10094936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).