[3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone

C24H21ClN4O2 — CID 53323846

IUPAC[3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1cccc(Cl)c1
InChIInChI=1S/C24H21ClN4O2/c1-31-22-8-7-20(16-19(22)6-5-18-3-2-4-21(25)15-18)24(30)29-13-11-28(12-14-29)23-9-10-26-17-27-23/h2-4,7-10,15-17H,11-14H2,1H3
InChIKeyMTJPYUMSXZZZOW-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.50
Rot. Bonds3

About [3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone

[3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 53323846) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is [3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID53323846
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name[3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1cccc(Cl)c1
InChIInChI=1S/C24H21ClN4O2/c1-31-22-8-7-20(16-19(22)6-5-18-3-2-4-21(25)15-18)24(30)29-13-11-28(12-14-29)23-9-10-26-17-27-23/h2-4,7-10,15-17H,11-14H2,1H3
InChIKeyMTJPYUMSXZZZOW-UHFFFAOYSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone (CID 53323846) is [3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(c3ccncn3)CC2)cc1C#Cc1cccc(Cl)c1.
What is the InChIKey of [3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is MTJPYUMSXZZZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-31-22-8-7-20(16-19(22)6-5-18-3-2-4-21(25)15-18)24(30)29-13-11-28(12-14-29)23-9-10-26-17-27-23/h2-4,7-10,15-17H,11-14H2,1H3.
What are the key properties of [3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone?
[3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 432.91 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-chlorophenyl)ethynyl]-4-methoxyphenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53323846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).