4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C12H16N4O3 — CID 18276804

IUPAC4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCCC(O)C2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C12H16N4O3/c1-14-10(16-5-3-4-8(17)7-16)9(6-13)11(18)15(2)12(14)19/h8,17H,3-5,7H2,1-2H3
InChIKeyHXKCJSJLPMXUST-UHFFFAOYSA-N
MW264.28 g/mol
LogP-1.08
Rot. Bonds1

About 4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 18276804) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID18276804
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCCC(O)C2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C12H16N4O3/c1-14-10(16-5-3-4-8(17)7-16)9(6-13)11(18)15(2)12(14)19/h8,17H,3-5,7H2,1-2H3
InChIKeyHXKCJSJLPMXUST-UHFFFAOYSA-N
XLogP-1.08
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 18276804) is 4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(N2CCCC(O)C2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is HXKCJSJLPMXUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-14-10(16-5-3-4-8(17)7-16)9(6-13)11(18)15(2)12(14)19/h8,17H,3-5,7H2,1-2H3.
What are the key properties of 4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 264.28 g/mol, XLogP of -1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypiperidin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 18276804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).