5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid

C18H23N3O3 — CID 146136796

IUPAC5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N1CCc2nc(C(C)(C)C)ncc2C1
InChIInChI=1S/C18H23N3O3/c1-11(14-5-6-15(24-14)16(22)23)21-8-7-13-12(10-21)9-19-17(20-13)18(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,22,23)
InChIKeyKQVSYNHTTJZYNN-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.18
Rot. Bonds3

About 5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid

5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid (PubChem CID 146136796) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid
PubChem CID146136796
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N1CCc2nc(C(C)(C)C)ncc2C1
InChIInChI=1S/C18H23N3O3/c1-11(14-5-6-15(24-14)16(22)23)21-8-7-13-12(10-21)9-19-17(20-13)18(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,22,23)
InChIKeyKQVSYNHTTJZYNN-UHFFFAOYSA-N
XLogP3.18
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid (CID 146136796) is 5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid is CC(c1ccc(C(=O)O)o1)N1CCc2nc(C(C)(C)C)ncc2C1.
What is the InChIKey of 5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid?
The InChIKey is KQVSYNHTTJZYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(14-5-6-15(24-14)16(22)23)21-8-7-13-12(10-21)9-19-17(20-13)18(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,22,23).
What are the key properties of 5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid?
5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 146136796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).