3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one

C28H29Cl2N5O3 — CID 152955899

IUPAC3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one
SMILESCc1nc(C)c(CN2CCN(c3ccc4ncn(CC(=O)CCc5ccc(Cl)c(Cl)c5)c(=O)c4c3)CC2)o1
InChIInChI=1S/C28H29Cl2N5O3/c1-18-27(38-19(2)32-18)16-33-9-11-34(12-10-33)21-5-8-26-23(14-21)28(37)35(17-31-26)15-22(36)6-3-20-4-7-24(29)25(30)13-20/h4-5,7-8,13-14,17H,3,6,9-12,15-16H2,1-2H3
InChIKeyUPPPITUSOSYJEV-UHFFFAOYSA-N
MW554.48 g/mol
LogP4.83
Rot. Bonds8

About 3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one

3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one (PubChem CID 152955899) has the molecular formula C28H29Cl2N5O3 and a molecular weight of 554.48 g/mol. Its IUPAC name is 3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one
PubChem CID152955899
Molecular FormulaC28H29Cl2N5O3
Molecular Weight554.48 g/mol
Exact Mass553.16
IUPAC Name3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one
SMILESCc1nc(C)c(CN2CCN(c3ccc4ncn(CC(=O)CCc5ccc(Cl)c(Cl)c5)c(=O)c4c3)CC2)o1
InChIInChI=1S/C28H29Cl2N5O3/c1-18-27(38-19(2)32-18)16-33-9-11-34(12-10-33)21-5-8-26-23(14-21)28(37)35(17-31-26)15-22(36)6-3-20-4-7-24(29)25(30)13-20/h4-5,7-8,13-14,17H,3,6,9-12,15-16H2,1-2H3
InChIKeyUPPPITUSOSYJEV-UHFFFAOYSA-N
XLogP4.83
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide
CID 159112154
6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one
CID 159708033
N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide
CID 122603807
2-[6-(4-cyclopentylsulfonylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 122603687
6-(4-acetylpiperazin-1-yl)-3-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]quinazolin-4-one
CID 172635975
2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 122603818
4-[4-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-3-oxobutyl]-3-methoxybenzonitrile
CID 161162995
2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide
CID 122603636
methyl 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]acetate
CID 122603685
N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide
CID 122603736
2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
CID 53368786
2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 122603823

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one (CID 152955899) is 3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one is Cc1nc(C)c(CN2CCN(c3ccc4ncn(CC(=O)CCc5ccc(Cl)c(Cl)c5)c(=O)c4c3)CC2)o1.
What is the InChIKey of 3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one?
The InChIKey is UPPPITUSOSYJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3/c1-18-27(38-19(2)32-18)16-33-9-11-34(12-10-33)21-5-8-26-23(14-21)28(37)35(17-31-26)15-22(36)6-3-20-4-7-24(29)25(30)13-20/h4-5,7-8,13-14,17H,3,6,9-12,15-16H2,1-2H3.
What are the key properties of 3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one?
3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one has a molecular weight of 554.48 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dichlorophenyl)-2-oxobutyl]-6-[4-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 152955899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).