5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile

C20H20N4S — CID 141094236

IUPAC5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESC=C1NC(CCCc2ccccc2)=Nc2c(C#N)c(SC)nc(C)c21
InChIInChI=1S/C20H20N4S/c1-13-18-14(2)23-20(25-3)16(12-21)19(18)24-17(22-13)11-7-10-15-8-5-4-6-9-15/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,22,24)
InChIKeyIBJPTBJRDZRJPU-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.61
Rot. Bonds5

About 5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile

5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile (PubChem CID 141094236) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile
PubChem CID141094236
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESC=C1NC(CCCc2ccccc2)=Nc2c(C#N)c(SC)nc(C)c21
InChIInChI=1S/C20H20N4S/c1-13-18-14(2)23-20(25-3)16(12-21)19(18)24-17(22-13)11-7-10-15-8-5-4-6-9-15/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,22,24)
InChIKeyIBJPTBJRDZRJPU-UHFFFAOYSA-N
XLogP4.61
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile
CID 13352866
3,6-bis(3-phenylpropyl)benzene-1,2-dicarbonitrile
CID 14708503
5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034666
4,6-dimethyl-2-(2-phenylethylamino)pyridine-3-carbonitrile
CID 32677882
1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034644
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7489605
4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
1-methylsulfanyl-2-(3-phenylpropyl)benzene
CID 174929017
7-(benzylamino)-5-methylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;molecular hydrogen
CID 158886833

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
The IUPAC name of 5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile (CID 141094236) is 5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for 5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
The canonical SMILES for 5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile is C=C1NC(CCCc2ccccc2)=Nc2c(C#N)c(SC)nc(C)c21.
What is the InChIKey of 5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
The InChIKey is IBJPTBJRDZRJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-13-18-14(2)23-20(25-3)16(12-21)19(18)24-17(22-13)11-7-10-15-8-5-4-6-9-15/h4-6,8-9H,1,7,10-11H2,2-3H3,(H,22,24).
What are the key properties of 5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile?
5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile has a molecular weight of 348.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methylidene-7-methylsulfanyl-2-(3-phenylpropyl)-3H-pyrido[4,3-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 141094236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).