2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile

C18H18N4O5S — CID 58740106

IUPAC2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc(SCC(O)CO)c2C#N)cc(O)c1OC
InChIInChI=1S/C18H18N4O5S/c1-26-14-4-9(3-13(25)16(14)27-2)15-11(5-19)17(21)22-18(12(15)6-20)28-8-10(24)7-23/h3-4,10,23-25H,7-8H2,1-2H3,(H2,21,22)
InChIKeyMAIHRQQUWHZGQO-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.24
Rot. Bonds7

About 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 58740106) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID58740106
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc(SCC(O)CO)c2C#N)cc(O)c1OC
InChIInChI=1S/C18H18N4O5S/c1-26-14-4-9(3-13(25)16(14)27-2)15-11(5-19)17(21)22-18(12(15)6-20)28-8-10(24)7-23/h3-4,10,23-25H,7-8H2,1-2H3,(H2,21,22)
InChIKeyMAIHRQQUWHZGQO-UHFFFAOYSA-N
XLogP1.24
TPSA165.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-4-(4-chlorophenyl)-6-(2,3-dihydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58739870
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 135980988
4-[2-amino-3,5-dicyano-6-(2,3-dihydroxypropylsulfanyl)-4-pyridinyl]benzamide
CID 58740085
2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739729
4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide
CID 135981007
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4693909
methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
2-amino-6-methoxy-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
CID 2731102
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
CID 58739506
2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58739701
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile (CID 58740106) is 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile is COc1cc(-c2c(C#N)c(N)nc(SCC(O)CO)c2C#N)cc(O)c1OC.
What is the InChIKey of 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is MAIHRQQUWHZGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-26-14-4-9(3-13(25)16(14)27-2)15-11(5-19)17(21)22-18(12(15)6-20)28-8-10(24)7-23/h3-4,10,23-25H,7-8H2,1-2H3,(H2,21,22).
What are the key properties of 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 402.43 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58740106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).