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

C23H24ClN7O2 — CID 52949117

IUPAC4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)O.Cl
InChIInChI=1S/C23H23N7O2.ClH/c1-2-3-12-30(22-20(23(31)32)13-24-15-25-22)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-26-28-29-27-21;/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29);1H
InChIKeyGKVDPZWVGJJNJY-UHFFFAOYSA-N
MW465.95 g/mol
LogP4.25
Rot. Bonds9

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

4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride (PubChem CID 52949117) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride
PubChem CID52949117
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Name4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)O.Cl
InChIInChI=1S/C23H23N7O2.ClH/c1-2-3-12-30(22-20(23(31)32)13-24-15-25-22)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-26-28-29-27-21;/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29);1H
InChIKeyGKVDPZWVGJJNJY-UHFFFAOYSA-N
XLogP4.25
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 54.25
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]pyrimidine-5-carboxylic acid;hydrochloride?
The IUPAC name of 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride (CID 52949117) is 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)O.Cl.
What is the InChIKey of 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride?
The InChIKey is GKVDPZWVGJJNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2.ClH/c1-2-3-12-30(22-20(23(31)32)13-24-15-25-22)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-26-28-29-27-21;/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29);1H.
What are the key properties of 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride?
4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid;hydrochloride has a molecular weight of 465.95 g/mol, XLogP of 4.25, 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]pyrimidine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 52949117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).