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

C24H25N7O2 — CID 10321186

IUPAC2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
SMILESCCCCc1ncc(C(=O)O)c(N(C)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C24H25N7O2/c1-3-4-9-21-25-14-20(24(32)33)23(26-21)31(2)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-29-30-28-22/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,32,33)(H,27,28,29,30)
InChIKeyONSYFNULOXNZMG-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.00
Rot. Bonds9

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

2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 10321186) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
PubChem CID10321186
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
SMILESCCCCc1ncc(C(=O)O)c(N(C)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C24H25N7O2/c1-3-4-9-21-25-14-20(24(32)33)23(26-21)31(2)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-29-30-28-22/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,32,33)(H,27,28,29,30)
InChIKeyONSYFNULOXNZMG-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid (CID 10321186) is 2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid is CCCCc1ncc(C(=O)O)c(N(C)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is ONSYFNULOXNZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-3-4-9-21-25-14-20(24(32)33)23(26-21)31(2)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-29-30-28-22/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,32,33)(H,27,28,29,30).
What are the key properties of 2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid?
2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 443.51 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 10321186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).