4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline

C27H23Cl2N5 — CID 45484797

IUPAC4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline
SMILESClc1ccc(-c2nc(N3CCN(c4ccccn4)CC3)nc3c2CCc2ccccc2-3)c(Cl)c1
InChIInChI=1S/C27H23Cl2N5/c28-19-9-11-21(23(29)17-19)26-22-10-8-18-5-1-2-6-20(18)25(22)31-27(32-26)34-15-13-33(14-16-34)24-7-3-4-12-30-24/h1-7,9,11-12,17H,8,10,13-16H2
InChIKeyZBWXORGSJMNPJV-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.94
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline

4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline (PubChem CID 45484797) has the molecular formula C27H23Cl2N5 and a molecular weight of 488.42 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline
PubChem CID45484797
Molecular FormulaC27H23Cl2N5
Molecular Weight488.42 g/mol
Exact Mass487.13
IUPAC Name4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline
SMILESClc1ccc(-c2nc(N3CCN(c4ccccn4)CC3)nc3c2CCc2ccccc2-3)c(Cl)c1
InChIInChI=1S/C27H23Cl2N5/c28-19-9-11-21(23(29)17-19)26-22-10-8-18-5-1-2-6-20(18)25(22)31-27(32-26)34-15-13-33(14-16-34)24-7-3-4-12-30-24/h1-7,9,11-12,17H,8,10,13-16H2
InChIKeyZBWXORGSJMNPJV-UHFFFAOYSA-N
XLogP5.94
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline (CID 45484797) is 4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline is Clc1ccc(-c2nc(N3CCN(c4ccccn4)CC3)nc3c2CCc2ccccc2-3)c(Cl)c1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline?
The InChIKey is ZBWXORGSJMNPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5/c28-19-9-11-21(23(29)17-19)26-22-10-8-18-5-1-2-6-20(18)25(22)31-27(32-26)34-15-13-33(14-16-34)24-7-3-4-12-30-24/h1-7,9,11-12,17H,8,10,13-16H2.
What are the key properties of 4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline?
4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline has a molecular weight of 488.42 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazoline is sourced from PubChem (CID 45484797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).