2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one

C21H23Cl2N5O2 — CID 21073216

IUPAC2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1
InChIInChI=1S/C21H23Cl2N5O2/c22-16-4-3-5-17(19(16)23)28-11-9-27(10-12-28)8-1-2-13-30-21-24-14-15-6-7-18(29)25-20(15)26-21/h3-7,14H,1-2,8-13H2,(H,24,25,26,29)
InChIKeyONWXXZNGMBXUOA-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.61
Rot. Bonds7

About 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one

2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 21073216) has the molecular formula C21H23Cl2N5O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID21073216
Molecular FormulaC21H23Cl2N5O2
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Name2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1
InChIInChI=1S/C21H23Cl2N5O2/c22-16-4-3-5-17(19(16)23)28-11-9-27(10-12-28)8-1-2-13-30-21-24-14-15-6-7-18(29)25-20(15)26-21/h3-7,14H,1-2,8-13H2,(H,24,25,26,29)
InChIKeyONWXXZNGMBXUOA-UHFFFAOYSA-N
XLogP3.61
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one (CID 21073216) is 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1.
What is the InChIKey of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ONWXXZNGMBXUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2/c22-16-4-3-5-17(19(16)23)28-11-9-27(10-12-28)8-1-2-13-30-21-24-14-15-6-7-18(29)25-20(15)26-21/h3-7,14H,1-2,8-13H2,(H,24,25,26,29).
What are the key properties of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one?
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 448.35 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 21073216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).