2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile

C16H16N4O — CID 86773101

IUPAC2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
SMILESCOc1ncnc2c1CN(Cc1ccccc1C#N)CC2
InChIInChI=1S/C16H16N4O/c1-21-16-14-10-20(7-6-15(14)18-11-19-16)9-13-5-3-2-4-12(13)8-17/h2-5,11H,6-7,9-10H2,1H3
InChIKeyAGRZZAANDDRXDR-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.92
Rot. Bonds3

About 2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile

2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (PubChem CID 86773101) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
PubChem CID86773101
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
SMILESCOc1ncnc2c1CN(Cc1ccccc1C#N)CC2
InChIInChI=1S/C16H16N4O/c1-21-16-14-10-20(7-6-15(14)18-11-19-16)9-13-5-3-2-4-12(13)8-17/h2-5,11H,6-7,9-10H2,1H3
InChIKeyAGRZZAANDDRXDR-UHFFFAOYSA-N
XLogP1.92
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(5-fluoro-2-methoxyphenyl)methyl]-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 86773118
6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 158726618
7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97404757
5-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-2-methyl-1,3-thiazole
CID 86773157
2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 24929300
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114523963
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
3-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)pyrazine-2-carbonitrile
CID 133284845
4-methoxy-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 86773664
2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135917648
6-benzyl-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59447643
3-cyclopropyl-5-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole
CID 86773174

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (CID 86773101) is 2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is COc1ncnc2c1CN(Cc1ccccc1C#N)CC2.
What is the InChIKey of 2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?
The InChIKey is AGRZZAANDDRXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-21-16-14-10-20(7-6-15(14)18-11-19-16)9-13-5-3-2-4-12(13)8-17/h2-5,11H,6-7,9-10H2,1H3.
What are the key properties of 2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile?
2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 86773101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).