2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid

C22H21N7O3 — CID 15657897

IUPAC2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCOCCc1ncc(C(=O)O)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H21N7O3/c1-32-11-10-19-23-13-18(22(30)31)20(25-19)24-12-14-6-8-15(9-7-14)16-4-2-3-5-17(16)21-26-28-29-27-21/h2-9,13H,10-12H2,1H3,(H,30,31)(H,23,24,25)(H,26,27,28,29)
InChIKeyKQXWOHJRNGPSKO-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.82
Rot. Bonds9

About 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid

2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid (PubChem CID 15657897) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid
PubChem CID15657897
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCOCCc1ncc(C(=O)O)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C22H21N7O3/c1-32-11-10-19-23-13-18(22(30)31)20(25-19)24-12-14-6-8-15(9-7-14)16-4-2-3-5-17(16)21-26-28-29-27-21/h2-9,13H,10-12H2,1H3,(H,30,31)(H,23,24,25)(H,26,27,28,29)
InChIKeyKQXWOHJRNGPSKO-UHFFFAOYSA-N
XLogP2.82
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid (CID 15657897) is 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid is COCCc1ncc(C(=O)O)c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is KQXWOHJRNGPSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-32-11-10-19-23-13-18(22(30)31)20(25-19)24-12-14-6-8-15(9-7-14)16-4-2-3-5-17(16)21-26-28-29-27-21/h2-9,13H,10-12H2,1H3,(H,30,31)(H,23,24,25)(H,26,27,28,29).
What are the key properties of 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid?
2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 431.46 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 15657897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).