butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate

C24H26Cl2N4O3 — CID 155208720

IUPACbutyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CO
InChIInChI=1S/C24H26Cl2N4O3/c1-2-3-10-33-24(32)30-9-8-29(13-18(30)14-31)23-20-11-19(16-4-6-17(25)7-5-16)21(26)12-22(20)27-15-28-23/h4-7,11-12,15,18,31H,2-3,8-10,13-14H2,1H3
InChIKeyCOOSQIRNXPXQDF-UHFFFAOYSA-N
MW489.40 g/mol
LogP5.02
Rot. Bonds6

About butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate

butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 155208720) has the molecular formula C24H26Cl2N4O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID155208720
Molecular FormulaC24H26Cl2N4O3
Molecular Weight489.40 g/mol
Exact Mass488.14
IUPAC Namebutyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CO
InChIInChI=1S/C24H26Cl2N4O3/c1-2-3-10-33-24(32)30-9-8-29(13-18(30)14-31)23-20-11-19(16-4-6-17(25)7-5-16)21(26)12-22(20)27-15-28-23/h4-7,11-12,15,18,31H,2-3,8-10,13-14H2,1H3
InChIKeyCOOSQIRNXPXQDF-UHFFFAOYSA-N
XLogP5.02
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate (CID 155208720) is butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CO.
What is the InChIKey of butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is COOSQIRNXPXQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3/c1-2-3-10-33-24(32)30-9-8-29(13-18(30)14-31)23-20-11-19(16-4-6-17(25)7-5-16)21(26)12-22(20)27-15-28-23/h4-7,11-12,15,18,31H,2-3,8-10,13-14H2,1H3.
What are the key properties of butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate?
butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 489.40 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155208720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).