ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate

C21H21F2N3O2 — CID 126619052

IUPACethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
SMILESCCOC(=O)CCCN1CCc2nc(C#Cc3cc(F)ccc3F)ncc2C1
InChIInChI=1S/C21H21F2N3O2/c1-2-28-21(27)4-3-10-26-11-9-19-16(14-26)13-24-20(25-19)8-5-15-12-17(22)6-7-18(15)23/h6-7,12-13H,2-4,9-11,14H2,1H3
InChIKeyXADOZINNBOZDCT-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.86
Rot. Bonds5

About ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate

ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate (PubChem CID 126619052) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
PubChem CID126619052
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Nameethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
SMILESCCOC(=O)CCCN1CCc2nc(C#Cc3cc(F)ccc3F)ncc2C1
InChIInChI=1S/C21H21F2N3O2/c1-2-28-21(27)4-3-10-26-11-9-19-16(14-26)13-24-20(25-19)8-5-15-12-17(22)6-7-18(15)23/h6-7,12-13H,2-4,9-11,14H2,1H3
InChIKeyXADOZINNBOZDCT-UHFFFAOYSA-N
XLogP2.86
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{6-[(3-Fluorophenyl)methyl]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-YL}morpholine
CID 20960629
6-(4-Fluorobenzyl)-2-morpholin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 20960631
4-[6-[(2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46346021
4-[6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46346036
4-[6-[(3,5-difluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46346042
Methyl 1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)piperidine-4-carboxylate
CID 48930529
1-[2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
CID 53014109
2-Ethyl-1-{3-[2-(4-fluorophenyl)pyrimidin-4-YL]piperidin-1-YL}butan-1-one
CID 53137663
1-[3-[2-(4-Fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53137677
1-{3-[2-(3-Fluorophenyl)-4-pyrimidinyl]piperidino}-1-butanone
CID 53137705
2-ethoxy-1-[2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 53147016
1-[2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methoxypropan-1-one
CID 53147021

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
The IUPAC name of ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate (CID 126619052) is ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
The canonical SMILES for ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate is CCOC(=O)CCCN1CCc2nc(C#Cc3cc(F)ccc3F)ncc2C1.
What is the InChIKey of ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
The InChIKey is XADOZINNBOZDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-2-28-21(27)4-3-10-26-11-9-19-16(14-26)13-24-20(25-19)8-5-15-12-17(22)6-7-18(15)23/h6-7,12-13H,2-4,9-11,14H2,1H3.
What are the key properties of ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate has a molecular weight of 385.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(2,5-difluorophenyl)ethynyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate is sourced from PubChem (CID 126619052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).