4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile

C17H14N4OS — CID 135472805

IUPAC4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C17H14N4OS/c1-10-7-11(2)19-17(13(10)8-18)23-9-15-20-14-6-4-3-5-12(14)16(22)21-15/h3-7H,9H2,1-2H3,(H,20,21,22)
InChIKeyRXMXCJXZDTUASP-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.10
Rot. Bonds3

About 4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile

4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 135472805) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID135472805
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C17H14N4OS/c1-10-7-11(2)19-17(13(10)8-18)23-9-15-20-14-6-4-3-5-12(14)16(22)21-15/h3-7H,9H2,1-2H3,(H,20,21,22)
InChIKeyRXMXCJXZDTUASP-UHFFFAOYSA-N
XLogP3.10
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 135472805) is 4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2nc3ccccc3c(=O)[nH]2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is RXMXCJXZDTUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-10-7-11(2)19-17(13(10)8-18)23-9-15-20-14-6-4-3-5-12(14)16(22)21-15/h3-7H,9H2,1-2H3,(H,20,21,22).
What are the key properties of 4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 322.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135472805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).