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

C20H25N3O3 — CID 136555481

IUPAC3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid
SMILESCC(C)(C)c1ncc2c(n1)CCN(CCOc1cccc(C(=O)O)c1)C2
InChIInChI=1S/C20H25N3O3/c1-20(2,3)19-21-12-15-13-23(8-7-17(15)22-19)9-10-26-16-6-4-5-14(11-16)18(24)25/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,25)
InChIKeyZAAJNVRQKCWITR-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.91
Rot. Bonds5

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

3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid (PubChem CID 136555481) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid
PubChem CID136555481
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid
SMILESCC(C)(C)c1ncc2c(n1)CCN(CCOc1cccc(C(=O)O)c1)C2
InChIInChI=1S/C20H25N3O3/c1-20(2,3)19-21-12-15-13-23(8-7-17(15)22-19)9-10-26-16-6-4-5-14(11-16)18(24)25/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,25)
InChIKeyZAAJNVRQKCWITR-UHFFFAOYSA-N
XLogP2.91
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid (CID 136555481) is 3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid is CC(C)(C)c1ncc2c(n1)CCN(CCOc1cccc(C(=O)O)c1)C2.
What is the InChIKey of 3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid?
The InChIKey is ZAAJNVRQKCWITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(2,3)19-21-12-15-13-23(8-7-17(15)22-19)9-10-26-16-6-4-5-14(11-16)18(24)25/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,25).
What are the key properties of 3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid?
3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid has a molecular weight of 355.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid is sourced from PubChem (CID 136555481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).