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

C22H21N7O2 — CID 15657898

IUPAC4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid
SMILESCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O
InChIInChI=1S/C22H21N7O2/c1-3-29(21-19(22(30)31)12-23-14(2)24-21)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20-25-27-28-26-20/h4-12H,3,13H2,1-2H3,(H,30,31)(H,25,26,27,28)
InChIKeyYYSSVIDYTAEJMM-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.36
Rot. Bonds7

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

4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid (PubChem CID 15657898) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid
PubChem CID15657898
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid
SMILESCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O
InChIInChI=1S/C22H21N7O2/c1-3-29(21-19(22(30)31)12-23-14(2)24-21)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20-25-27-28-26-20/h4-12H,3,13H2,1-2H3,(H,30,31)(H,25,26,27,28)
InChIKeyYYSSVIDYTAEJMM-UHFFFAOYSA-N
XLogP3.36
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid (CID 15657898) is 4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid is CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O.
What is the InChIKey of 4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is YYSSVIDYTAEJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-3-29(21-19(22(30)31)12-23-14(2)24-21)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20-25-27-28-26-20/h4-12H,3,13H2,1-2H3,(H,30,31)(H,25,26,27,28).
What are the key properties of 4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid?
4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 415.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 15657898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).