2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide

C25H27Cl2N5O3 — CID 122603823

IUPAC2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
SMILESCC(=O)N1CCN(c2ccc3ncn(C(C)C(=O)N(C)Cc4ccc(Cl)c(Cl)c4)c(=O)c3c2)CC1
InChIInChI=1S/C25H27Cl2N5O3/c1-16(24(34)29(3)14-18-4-6-21(26)22(27)12-18)32-15-28-23-7-5-19(13-20(23)25(32)35)31-10-8-30(9-11-31)17(2)33/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyNCANVBWZSKKPDX-UHFFFAOYSA-N
MW516.43 g/mol
LogP3.59
Rot. Bonds5

About 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide

2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide (PubChem CID 122603823) has the molecular formula C25H27Cl2N5O3 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
PubChem CID122603823
Molecular FormulaC25H27Cl2N5O3
Molecular Weight516.43 g/mol
Exact Mass515.15
IUPAC Name2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
SMILESCC(=O)N1CCN(c2ccc3ncn(C(C)C(=O)N(C)Cc4ccc(Cl)c(Cl)c4)c(=O)c3c2)CC1
InChIInChI=1S/C25H27Cl2N5O3/c1-16(24(34)29(3)14-18-4-6-21(26)22(27)12-18)32-15-28-23-7-5-19(13-20(23)25(32)35)31-10-8-30(9-11-31)17(2)33/h4-7,12-13,15-16H,8-11,14H2,1-3H3
InChIKeyNCANVBWZSKKPDX-UHFFFAOYSA-N
XLogP3.59
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide with MolForge

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Related Compounds

3-[(3,4-Dichlorophenyl)methyl]quinazolin-4-one
CID 853211
N-(3-(3,4-dichlorobenzyl)-4-oxo-3,4-dihydroquinazolin-6-yl)-2-hydroxyacetamide
CID 25158453
2-(3-(3,4-Dichlorobenzyl)-4-oxo-3,4-dihydroquinazolin-6-ylamino)-2-oxoacetic acid
CID 44574768
US10676446, Example 151
CID 122603697
N-[3-(4-Chloro-benzyl)-2-methyl-4-oxo-3,4-dihydro-quinazolin-6-yl]-acetamide
CID 1456564
3-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 5242341
2-[4-(3-Chlorophenyl)piperazin-1-YL]-2-oxo-N-{12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-B]quinazolin-2-YL}acetamide
CID 20873181
3-(4-(4-(4-chlorophenyl)-1-piperazinyl)butyl)quinazolin-4(3H)-one
CID 44436304
3-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 45482890
3-[5-[4-(3-Chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one
CID 118728523
3-[5-[4-(4-Chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one
CID 118728524
3-[5-[4-(3-Chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one
CID 132547277

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide (CID 122603823) is 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide is CC(=O)N1CCN(c2ccc3ncn(C(C)C(=O)N(C)Cc4ccc(Cl)c(Cl)c4)c(=O)c3c2)CC1.
What is the InChIKey of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide?
The InChIKey is NCANVBWZSKKPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O3/c1-16(24(34)29(3)14-18-4-6-21(26)22(27)12-18)32-15-28-23-7-5-19(13-20(23)25(32)35)31-10-8-30(9-11-31)17(2)33/h4-7,12-13,15-16H,8-11,14H2,1-3H3.
What are the key properties of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide?
2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide has a molecular weight of 516.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 122603823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).