2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid

C21H20N4O3 — CID 121456026

IUPAC2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid
SMILESCCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)ccc1C(=O)O
InChIInChI=1S/C21H20N4O3/c1-2-28-19-11-15(6-7-16(19)21(26)27)25-10-8-17-14(13-25)12-23-20(24-17)18-5-3-4-9-22-18/h3-7,9,11-12H,2,8,10,13H2,1H3,(H,26,27)
InChIKeyDKKMAADOGQWLNG-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.20
Rot. Bonds5

About 2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid

2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid (PubChem CID 121456026) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid
PubChem CID121456026
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid
SMILESCCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)ccc1C(=O)O
InChIInChI=1S/C21H20N4O3/c1-2-28-19-11-15(6-7-16(19)21(26)27)25-10-8-17-14(13-25)12-23-20(24-17)18-5-3-4-9-22-18/h3-7,9,11-12H,2,8,10,13H2,1H3,(H,26,27)
InChIKeyDKKMAADOGQWLNG-UHFFFAOYSA-N
XLogP3.20
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
The IUPAC name of 2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid (CID 121456026) is 2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid.
What is the SMILES notation for 2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
The canonical SMILES for 2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid is CCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
The InChIKey is DKKMAADOGQWLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-28-19-11-15(6-7-16(19)21(26)27)25-10-8-17-14(13-25)12-23-20(24-17)18-5-3-4-9-22-18/h3-7,9,11-12H,2,8,10,13H2,1H3,(H,26,27).
What are the key properties of 2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid has a molecular weight of 376.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid is sourced from PubChem (CID 121456026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).