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

C17H20N4 — CID 91278482

IUPACethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile
SMILESCC.Cc1ncnc2c1CN(c1ccccc1C#N)CC2
InChIInChI=1S/C15H14N4.C2H6/c1-11-13-9-19(7-6-14(13)18-10-17-11)15-5-3-2-4-12(15)8-16;1-2/h2-5,10H,6-7,9H2,1H3;1-2H3
InChIKeyLVFQENKCLIMKTR-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.25
Rot. Bonds1

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

ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile (PubChem CID 91278482) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile.

Molecular Properties

Compound Nameethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile
PubChem CID91278482
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Nameethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile
SMILESCC.Cc1ncnc2c1CN(c1ccccc1C#N)CC2
InChIInChI=1S/C15H14N4.C2H6/c1-11-13-9-19(7-6-14(13)18-10-17-11)15-5-3-2-4-12(15)8-16;1-2/h2-5,10H,6-7,9H2,1H3;1-2H3
InChIKeyLVFQENKCLIMKTR-UHFFFAOYSA-N
XLogP3.25
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
2-morpholin-4-ylbenzonitrile
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2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 86773101
2-(2,5-dihydropyrrol-1-yl)benzonitrile
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2-(4-methylpiperidin-1-yl)benzonitrile
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2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
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4-chloro-6-(2,4-dimethylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 145499127
2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)propanenitrile
CID 112708628
2-(3-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)benzonitrile
CID 105480725
2-(2,3-dimethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)pyridine-3-carbonitrile
CID 175648463
2-[3-(2-cyanophenyl)-2H-imidazol-1-yl]benzonitrile
CID 123145775

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile?
The IUPAC name of ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile (CID 91278482) is ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile.
What is the SMILES notation for ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile?
The canonical SMILES for ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile is CC.Cc1ncnc2c1CN(c1ccccc1C#N)CC2.
What is the InChIKey of ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile?
The InChIKey is LVFQENKCLIMKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4.C2H6/c1-11-13-9-19(7-6-14(13)18-10-17-11)15-5-3-2-4-12(15)8-16;1-2/h2-5,10H,6-7,9H2,1H3;1-2H3.
What are the key properties of ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile?
ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile has a molecular weight of 280.38 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzonitrile is sourced from PubChem (CID 91278482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).