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

C25H27N7O2 — CID 15657899

IUPAC2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
SMILESCCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O
InChIInChI=1S/C25H27N7O2/c1-3-4-7-14-32(24-22(25(33)34)15-26-17(2)27-24)16-18-10-12-19(13-11-18)20-8-5-6-9-21(20)23-28-30-31-29-23/h5-6,8-13,15H,3-4,7,14,16H2,1-2H3,(H,33,34)(H,28,29,30,31)
InChIKeyAVAOZIOTPYKTPP-UHFFFAOYSA-N
MW457.54 g/mol
LogP4.53
Rot. Bonds10

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

2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 15657899) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
PubChem CID15657899
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
SMILESCCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O
InChIInChI=1S/C25H27N7O2/c1-3-4-7-14-32(24-22(25(33)34)15-26-17(2)27-24)16-18-10-12-19(13-11-18)20-8-5-6-9-21(20)23-28-30-31-29-23/h5-6,8-13,15H,3-4,7,14,16H2,1-2H3,(H,33,34)(H,28,29,30,31)
InChIKeyAVAOZIOTPYKTPP-UHFFFAOYSA-N
XLogP4.53
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid (CID 15657899) is 2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid is CCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O.
What is the InChIKey of 2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is AVAOZIOTPYKTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-4-7-14-32(24-22(25(33)34)15-26-17(2)27-24)16-18-10-12-19(13-11-18)20-8-5-6-9-21(20)23-28-30-31-29-23/h5-6,8-13,15H,3-4,7,14,16H2,1-2H3,(H,33,34)(H,28,29,30,31).
What are the key properties of 2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 457.54 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 15657899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).