1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C21H19Cl2N5O — CID 118009675

IUPAC1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C21H19Cl2N5O/c1-2-19(29)27-7-9-28(10-8-27)20-16-11-15(13-3-5-14(22)6-4-13)17(23)12-18(16)25-21(24)26-20/h2-6,11-12H,1,7-10H2,(H2,24,25,26)
InChIKeyUSWJXUMSFMWEPQ-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.02
Rot. Bonds3

About 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118009675) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118009675
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C21H19Cl2N5O/c1-2-19(29)27-7-9-28(10-8-27)20-16-11-15(13-3-5-14(22)6-4-13)17(23)12-18(16)25-21(24)26-20/h2-6,11-12H,1,7-10H2,(H2,24,25,26)
InChIKeyUSWJXUMSFMWEPQ-UHFFFAOYSA-N
XLogP4.02
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118009675) is 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is USWJXUMSFMWEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c1-2-19(29)27-7-9-28(10-8-27)20-16-11-15(13-3-5-14(22)6-4-13)17(23)12-18(16)25-21(24)26-20/h2-6,11-12H,1,7-10H2,(H2,24,25,26).
What are the key properties of 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 428.32 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118009675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).