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

C18H16N4O2S — CID 135472816

IUPAC4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2nc3ccccc3c(=O)[nH]2)c1C#N
InChIInChI=1S/C18H16N4O2S/c1-11-7-12(9-24-2)14(8-19)18(20-11)25-10-16-21-15-6-4-3-5-13(15)17(23)22-16/h3-7H,9-10H2,1-2H3,(H,21,22,23)
InChIKeyMIGXPQBVQJWLOH-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.94
Rot. Bonds5

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

4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 135472816) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID135472816
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2nc3ccccc3c(=O)[nH]2)c1C#N
InChIInChI=1S/C18H16N4O2S/c1-11-7-12(9-24-2)14(8-19)18(20-11)25-10-16-21-15-6-4-3-5-13(15)17(23)22-16/h3-7H,9-10H2,1-2H3,(H,21,22,23)
InChIKeyMIGXPQBVQJWLOH-UHFFFAOYSA-N
XLogP2.94
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-Dimethyl-2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]thio}nicotinonitrile
CID 135472805
2-[2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetylamino]-benzamide
CID 655086
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-o-tolyl-acetamide
CID 655184
(3-Cyano-6-methyl-4-phenyl-5-phenylcarbamoyl-pyridin-2-ylsulfanyl)-acetic acid benzyl ester
CID 1119227
Benzyl ({3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]pyridin-2-yl}sulfanyl)acetate
CID 2331041
Methyl 2-({[(5-chloro-3-cyano-4,6-dimethylpyridin-2-YL)thio]acetyl}amino)benzoate
CID 5299832
Ethyl 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate
CID 8267655
N-(3-acetylphenyl)-2-[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanylacetamide
CID 1352246
methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 1005637
N-(4-acetylphenyl)-2-[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanylacetamide
CID 1026976
N-(2-benzoylphenyl)-2-[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanylacetamide
CID 2200574
Methyl 2-[({[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate
CID 1005795

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 135472816) is 4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile is COCc1cc(C)nc(SCc2nc3ccccc3c(=O)[nH]2)c1C#N.
What is the InChIKey of 4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is MIGXPQBVQJWLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-7-12(9-24-2)14(8-19)18(20-11)25-10-16-21-15-6-4-3-5-13(15)17(23)22-16/h3-7H,9-10H2,1-2H3,(H,21,22,23).
What are the key properties of 4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-6-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135472816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).