5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

C17H15N4O4- — CID 101455197

IUPAC5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCOc1ccc(C(c2c([O-])n(C)c(=O)n(C)c2=O)C(C#N)C#N)cc1
InChIInChI=1S/C17H16N4O4/c1-20-15(22)14(16(23)21(2)17(20)24)13(11(8-18)9-19)10-4-6-12(25-3)7-5-10/h4-7,11,13,22H,1-3H3/p-1
InChIKeySKPNAOMPHWDWGH-UHFFFAOYSA-M
MW339.33 g/mol
LogP-0.04
Rot. Bonds4

About 5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (PubChem CID 101455197) has the molecular formula C17H15N4O4- and a molecular weight of 339.33 g/mol. Its IUPAC name is 5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
PubChem CID101455197
Molecular FormulaC17H15N4O4-
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCOc1ccc(C(c2c([O-])n(C)c(=O)n(C)c2=O)C(C#N)C#N)cc1
InChIInChI=1S/C17H16N4O4/c1-20-15(22)14(16(23)21(2)17(20)24)13(11(8-18)9-19)10-4-6-12(25-3)7-5-10/h4-7,11,13,22H,1-3H3/p-1
InChIKeySKPNAOMPHWDWGH-UHFFFAOYSA-M
XLogP-0.04
TPSA123.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
2-[(R)-(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile
CID 1102535
2-[(4-bromophenyl)-[2-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile
CID 3117078
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
2-cyano-2-[6-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 132605882
2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine
CID 161215163
(5R)-7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 126085811
2-[(S)-(4-ethylphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 701597
N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide
CID 177479350

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (CID 101455197) is 5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is COc1ccc(C(c2c([O-])n(C)c(=O)n(C)c2=O)C(C#N)C#N)cc1.
What is the InChIKey of 5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The InChIKey is SKPNAOMPHWDWGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N4O4/c1-20-15(22)14(16(23)21(2)17(20)24)13(11(8-18)9-19)10-4-6-12(25-3)7-5-10/h4-7,11,13,22H,1-3H3/p-1.
What are the key properties of 5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate has a molecular weight of 339.33 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 101455197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).