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

C22H17Cl2N5O — CID 118010121

IUPAC4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N
InChIInChI=1S/C22H17Cl2N5O/c1-2-21(30)29-8-7-28(12-16(29)11-25)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)26-13-27-22/h2-6,9-10,13,16H,1,7-8,12H2
InChIKeyJIIBSIMXAXZDEL-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.33
Rot. Bonds3

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

4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile (PubChem CID 118010121) has the molecular formula C22H17Cl2N5O and a molecular weight of 438.32 g/mol. Its IUPAC name is 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile
PubChem CID118010121
Molecular FormulaC22H17Cl2N5O
Molecular Weight438.32 g/mol
Exact Mass437.08
IUPAC Name4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N
InChIInChI=1S/C22H17Cl2N5O/c1-2-21(30)29-8-7-28(12-16(29)11-25)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)26-13-27-22/h2-6,9-10,13,16H,1,7-8,12H2
InChIKeyJIIBSIMXAXZDEL-UHFFFAOYSA-N
XLogP4.33
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.33
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)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile?
The IUPAC name of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile (CID 118010121) is 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile.
What is the SMILES notation for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile?
The canonical SMILES for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C#N.
What is the InChIKey of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile?
The InChIKey is JIIBSIMXAXZDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O/c1-2-21(30)29-8-7-28(12-16(29)11-25)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)26-13-27-22/h2-6,9-10,13,16H,1,7-8,12H2.
What are the key properties of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile?
4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile has a molecular weight of 438.32 g/mol, XLogP of 4.33, 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)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile is sourced from PubChem (CID 118010121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).