5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one

C25H25N3O2S — CID 144954600

IUPAC5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one
SMILESCOc1cc(-c2cccc3nc(C(C)CC(C)S)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C25H25N3O2S/c1-16(14-17(2)31)24-27-21-11-7-10-20(18-12-13-26-22(15-18)30-3)23(21)25(29)28(24)19-8-5-4-6-9-19/h4-13,15-17,31H,14H2,1-3H3
InChIKeyCKKBBFKRENYWFV-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.27
Rot. Bonds6

About 5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one

5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one (PubChem CID 144954600) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one
PubChem CID144954600
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one
SMILESCOc1cc(-c2cccc3nc(C(C)CC(C)S)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C25H25N3O2S/c1-16(14-17(2)31)24-27-21-11-7-10-20(18-12-13-26-22(15-18)30-3)23(21)25(29)28(24)19-8-5-4-6-9-19/h4-13,15-17,31H,14H2,1-3H3
InChIKeyCKKBBFKRENYWFV-UHFFFAOYSA-N
XLogP5.27
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 71291808
2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 118493648
2-amino-4-[1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
CID 118493738
2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493920
2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493925
2-amino-4-[[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]methylamino]pyrimidine-5-carbonitrile
CID 118493729
2-[3-[[2-amino-5-(2-methoxy-4,5-dihydro-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-3-methylpentan-2-yl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 123641700
ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
CID 144543796
2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543729
2-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 144954610
4-amino-2-[[(1S)-1-[5-(2-methyl-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]benzonitrile
CID 90291011
3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543993

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one?
The IUPAC name of 5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one (CID 144954600) is 5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one.
What is the SMILES notation for 5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one?
The canonical SMILES for 5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one is COc1cc(-c2cccc3nc(C(C)CC(C)S)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one?
The InChIKey is CKKBBFKRENYWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-16(14-17(2)31)24-27-21-11-7-10-20(18-12-13-26-22(15-18)30-3)23(21)25(29)28(24)19-8-5-4-6-9-19/h4-13,15-17,31H,14H2,1-3H3.
What are the key properties of 5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one?
5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one has a molecular weight of 431.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one is sourced from PubChem (CID 144954600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).