4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide

C25H26Cl2N6O2 — CID 118010357

IUPAC4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C(N)=O
InChIInChI=1S/C25H26Cl2N6O2/c1-31(2)9-3-4-23(34)33-11-10-32(14-22(33)24(28)35)25-19-12-18(16-5-7-17(26)8-6-16)20(27)13-21(19)29-15-30-25/h3-8,12-13,15,22H,9-11,14H2,1-2H3,(H2,28,35)/b4-3+
InChIKeyLLMIMZIDPCCDMT-ONEGZZNKSA-N
MW513.43 g/mol
LogP3.22
Rot. Bonds6

About 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide

4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide (PubChem CID 118010357) has the molecular formula C25H26Cl2N6O2 and a molecular weight of 513.43 g/mol. Its IUPAC name is 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide
PubChem CID118010357
Molecular FormulaC25H26Cl2N6O2
Molecular Weight513.43 g/mol
Exact Mass512.15
IUPAC Name4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C(N)=O
InChIInChI=1S/C25H26Cl2N6O2/c1-31(2)9-3-4-23(34)33-11-10-32(14-22(33)24(28)35)25-19-12-18(16-5-7-17(26)8-6-16)20(27)13-21(19)29-15-30-25/h3-8,12-13,15,22H,9-11,14H2,1-2H3,(H2,28,35)/b4-3+
InChIKeyLLMIMZIDPCCDMT-ONEGZZNKSA-N
XLogP3.22
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide?
The IUPAC name of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide (CID 118010357) is 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide?
The canonical SMILES for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide is CN(C)C/C=C/C(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1C(N)=O.
What is the InChIKey of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide?
The InChIKey is LLMIMZIDPCCDMT-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H26Cl2N6O2/c1-31(2)9-3-4-23(34)33-11-10-32(14-22(33)24(28)35)25-19-12-18(16-5-7-17(26)8-6-16)20(27)13-21(19)29-15-30-25/h3-8,12-13,15,22H,9-11,14H2,1-2H3,(H2,28,35)/b4-3+.
What are the key properties of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide?
4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide has a molecular weight of 513.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazine-2-carboxamide is sourced from PubChem (CID 118010357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).