3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid

C20H20ClN3O2 — CID 126676021

IUPAC3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(N2CCC3=C(C=NC(C#Cc4cccc(Cl)c4)N3)C2)C1
InChIInChI=1S/C20H20ClN3O2/c21-16-3-1-2-13(8-16)4-5-19-22-11-15-12-24(7-6-18(15)23-19)17-9-14(10-17)20(25)26/h1-3,8,11,14,17,19,23H,6-7,9-10,12H2,(H,25,26)
InChIKeyYGYPQMXHRRQNMQ-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.51
Rot. Bonds2

About 3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid

3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid (PubChem CID 126676021) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid
PubChem CID126676021
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(N2CCC3=C(C=NC(C#Cc4cccc(Cl)c4)N3)C2)C1
InChIInChI=1S/C20H20ClN3O2/c21-16-3-1-2-13(8-16)4-5-19-22-11-15-12-24(7-6-18(15)23-19)17-9-14(10-17)20(25)26/h1-3,8,11,14,17,19,23H,6-7,9-10,12H2,(H,25,26)
InChIKeyYGYPQMXHRRQNMQ-UHFFFAOYSA-N
XLogP2.51
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid (CID 126676021) is 3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(N2CCC3=C(C=NC(C#Cc4cccc(Cl)c4)N3)C2)C1.
What is the InChIKey of 3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid?
The InChIKey is YGYPQMXHRRQNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c21-16-3-1-2-13(8-16)4-5-19-22-11-15-12-24(7-6-18(15)23-19)17-9-14(10-17)20(25)26/h1-3,8,11,14,17,19,23H,6-7,9-10,12H2,(H,25,26).
What are the key properties of 3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid?
3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-chlorophenyl)ethynyl]-2,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 126676021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).