3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one

C23H33N5OS — CID 42962229

IUPAC3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one
SMILESCc1nccn1CCCSc1nc2ccccc2c(=O)n1CCN(C(C)C)C(C)C
InChIInChI=1S/C23H33N5OS/c1-17(2)27(18(3)4)14-15-28-22(29)20-9-6-7-10-21(20)25-23(28)30-16-8-12-26-13-11-24-19(26)5/h6-7,9-11,13,17-18H,8,12,14-16H2,1-5H3
InChIKeyOPYVOLOOXVNSDK-UHFFFAOYSA-N
MW427.62 g/mol
LogP4.20
Rot. Bonds10

About 3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one

3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one (PubChem CID 42962229) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is 3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one
PubChem CID42962229
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one
SMILESCc1nccn1CCCSc1nc2ccccc2c(=O)n1CCN(C(C)C)C(C)C
InChIInChI=1S/C23H33N5OS/c1-17(2)27(18(3)4)14-15-28-22(29)20-9-6-7-10-21(20)25-23(28)30-16-8-12-26-13-11-24-19(26)5/h6-7,9-11,13,17-18H,8,12,14-16H2,1-5H3
InChIKeyOPYVOLOOXVNSDK-UHFFFAOYSA-N
XLogP4.20
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[2-[di(propan-2-yl)amino]ethyl]quinazolin-4-one
CID 30104487
(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7557759
N-benzyl-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 4819039
(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7823907
2-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317
3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
CID 110931344
3-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 55320778
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622763
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 16565085
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 16541310

Frequently Asked Questions

What is the IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one (CID 42962229) is 3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one is Cc1nccn1CCCSc1nc2ccccc2c(=O)n1CCN(C(C)C)C(C)C.
What is the InChIKey of 3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
The InChIKey is OPYVOLOOXVNSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-17(2)27(18(3)4)14-15-28-22(29)20-9-6-7-10-21(20)25-23(28)30-16-8-12-26-13-11-24-19(26)5/h6-7,9-11,13,17-18H,8,12,14-16H2,1-5H3.
What are the key properties of 3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one?
3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one has a molecular weight of 427.62 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[di(propan-2-yl)amino]ethyl]-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 42962229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).