4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile

C23H19Cl2N5O — CID 118010153

IUPAC4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile
SMILESC=CC(=O)N1CCN(c2nc(C)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N
InChIInChI=1S/C23H19Cl2N5O/c1-3-22(31)30-9-8-29(13-17(30)12-26)23-19-10-18(15-4-6-16(24)7-5-15)20(25)11-21(19)27-14(2)28-23/h3-7,10-11,17H,1,8-9,13H2,2H3
InChIKeyLZUSTNJIBFGYIU-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.64
Rot. Bonds3

About 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile

4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile (PubChem CID 118010153) has the molecular formula C23H19Cl2N5O and a molecular weight of 452.35 g/mol. Its IUPAC name is 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile
PubChem CID118010153
Molecular FormulaC23H19Cl2N5O
Molecular Weight452.35 g/mol
Exact Mass451.10
IUPAC Name4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile
SMILESC=CC(=O)N1CCN(c2nc(C)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N
InChIInChI=1S/C23H19Cl2N5O/c1-3-22(31)30-9-8-29(13-17(30)12-26)23-19-10-18(15-4-6-16(24)7-5-15)20(25)11-21(19)27-14(2)28-23/h3-7,10-11,17H,1,8-9,13H2,2H3
InChIKeyLZUSTNJIBFGYIU-UHFFFAOYSA-N
XLogP4.64
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
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 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile?
The IUPAC name of 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile (CID 118010153) is 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile.
What is the SMILES notation for 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile?
The canonical SMILES for 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile is C=CC(=O)N1CCN(c2nc(C)nc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N.
What is the InChIKey of 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile?
The InChIKey is LZUSTNJIBFGYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O/c1-3-22(31)30-9-8-29(13-17(30)12-26)23-19-10-18(15-4-6-16(24)7-5-15)20(25)11-21(19)27-14(2)28-23/h3-7,10-11,17H,1,8-9,13H2,2H3.
What are the key properties of 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile?
4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile has a molecular weight of 452.35 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile is sourced from PubChem (CID 118010153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).