6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one

C25H21N3O4S — CID 22482130

IUPAC6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one
SMILESCOc1cc(CC#Cc2ccc3ncn(Cc4ccc(S(C)(=O)=O)cc4)c(=O)c3c2)ccn1
InChIInChI=1S/C25H21N3O4S/c1-32-24-15-19(12-13-26-24)5-3-4-18-8-11-23-22(14-18)25(29)28(17-27-23)16-20-6-9-21(10-7-20)33(2,30)31/h6-15,17H,5,16H2,1-2H3
InChIKeyXLLPJXXAIWAABP-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.85
Rot. Bonds5

About 6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one

6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one (PubChem CID 22482130) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one
PubChem CID22482130
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one
SMILESCOc1cc(CC#Cc2ccc3ncn(Cc4ccc(S(C)(=O)=O)cc4)c(=O)c3c2)ccn1
InChIInChI=1S/C25H21N3O4S/c1-32-24-15-19(12-13-26-24)5-3-4-18-8-11-23-22(14-18)25(29)28(17-27-23)16-20-6-9-21(10-7-20)33(2,30)31/h6-15,17H,5,16H2,1-2H3
InChIKeyXLLPJXXAIWAABP-UHFFFAOYSA-N
XLogP2.85
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one (CID 22482130) is 6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one is COc1cc(CC#Cc2ccc3ncn(Cc4ccc(S(C)(=O)=O)cc4)c(=O)c3c2)ccn1.
What is the InChIKey of 6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one?
The InChIKey is XLLPJXXAIWAABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-32-24-15-19(12-13-26-24)5-3-4-18-8-11-23-22(14-18)25(29)28(17-27-23)16-20-6-9-21(10-7-20)33(2,30)31/h6-15,17H,5,16H2,1-2H3.
What are the key properties of 6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one?
6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one has a molecular weight of 459.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 22482130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).