4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C20H24N4O3 — CID 47089484

IUPAC4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCC(CCc3ccc(O)cc3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C20H24N4O3/c1-22-18(17(13-21)19(26)23(2)20(22)27)24-11-9-15(10-12-24)4-3-14-5-7-16(25)8-6-14/h5-8,15,25H,3-4,9-12H2,1-2H3
InChIKeyXYMYLIQUHBZNHH-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.51
Rot. Bonds4

About 4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 47089484) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID47089484
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCC(CCc3ccc(O)cc3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C20H24N4O3/c1-22-18(17(13-21)19(26)23(2)20(22)27)24-11-9-15(10-12-24)4-3-14-5-7-16(25)8-6-14/h5-8,15,25H,3-4,9-12H2,1-2H3
InChIKeyXYMYLIQUHBZNHH-UHFFFAOYSA-N
XLogP1.51
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 47089484) is 4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(N2CCC(CCc3ccc(O)cc3)CC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is XYMYLIQUHBZNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-22-18(17(13-21)19(26)23(2)20(22)27)24-11-9-15(10-12-24)4-3-14-5-7-16(25)8-6-14/h5-8,15,25H,3-4,9-12H2,1-2H3.
What are the key properties of 4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 368.44 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 47089484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).