2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide

C23H21Cl2N5O2 — CID 118010641

IUPAC2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CC(N)=O
InChIInChI=1S/C23H21Cl2N5O2/c1-2-22(32)30-8-7-29(12-16(30)9-21(26)31)23-18-10-17(14-3-5-15(24)6-4-14)19(25)11-20(18)27-13-28-23/h2-6,10-11,13,16H,1,7-9,12H2,(H2,26,31)
InChIKeyRKNQXBCJNXRRTJ-UHFFFAOYSA-N
MW470.36 g/mol
LogP3.68
Rot. Bonds5

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

2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide (PubChem CID 118010641) has the molecular formula C23H21Cl2N5O2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide
PubChem CID118010641
Molecular FormulaC23H21Cl2N5O2
Molecular Weight470.36 g/mol
Exact Mass469.11
IUPAC Name2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CC(N)=O
InChIInChI=1S/C23H21Cl2N5O2/c1-2-22(32)30-8-7-29(12-16(30)9-21(26)31)23-18-10-17(14-3-5-15(24)6-4-14)19(25)11-20(18)27-13-28-23/h2-6,10-11,13,16H,1,7-9,12H2,(H2,26,31)
InChIKeyRKNQXBCJNXRRTJ-UHFFFAOYSA-N
XLogP3.68
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.68
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 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide?
The IUPAC name of 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide (CID 118010641) is 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide.
What is the SMILES notation for 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide?
The canonical SMILES for 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1CC(N)=O.
What is the InChIKey of 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide?
The InChIKey is RKNQXBCJNXRRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O2/c1-2-22(32)30-8-7-29(12-16(30)9-21(26)31)23-18-10-17(14-3-5-15(24)6-4-14)19(25)11-20(18)27-13-28-23/h2-6,10-11,13,16H,1,7-9,12H2,(H2,26,31).
What are the key properties of 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide?
2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide has a molecular weight of 470.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide is sourced from PubChem (CID 118010641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).