(2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile

C18H23N5O2 — CID 144867733

IUPAC(2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile
SMILESC=C/C(C#N)=C(\C=C)Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C18H23N5O2/c1-4-13(10-19)14(5-2)11-23-16(9-17(24)21(3)18(23)25)22-8-6-7-15(20)12-22/h4-5,9,15H,1-2,6-8,11-12,20H2,3H3/b14-13-/t15-/m1/s1
InChIKeyRBNOWANDDFGEIF-SEWDUPMJSA-N
MW341.42 g/mol
LogP0.67
Rot. Bonds5

About (2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile

(2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile (PubChem CID 144867733) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile
PubChem CID144867733
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile
SMILESC=C/C(C#N)=C(\C=C)Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(C)c1=O
InChIInChI=1S/C18H23N5O2/c1-4-13(10-19)14(5-2)11-23-16(9-17(24)21(3)18(23)25)22-8-6-7-15(20)12-22/h4-5,9,15H,1-2,6-8,11-12,20H2,3H3/b14-13-/t15-/m1/s1
InChIKeyRBNOWANDDFGEIF-SEWDUPMJSA-N
XLogP0.67
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile with MolForge

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Related Compounds

6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione
CID 72707536
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243
6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[[2-[(methylideneamino)methyl]phenyl]methyl]pyrimidine-2,4-dione
CID 126516969
[2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]phenyl]-methyl-methylideneazanium
CID 123229318
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride
CID 71300638
3-amino-N-[(3R)-1-[3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]cyclohexane-1-carboxamide
CID 163658596
2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 157341501
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
CID 172990412
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile?
The IUPAC name of (2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile (CID 144867733) is (2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile?
The canonical SMILES for (2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile is C=C/C(C#N)=C(\C=C)Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(C)c1=O.
What is the InChIKey of (2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile?
The InChIKey is RBNOWANDDFGEIF-SEWDUPMJSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-4-13(10-19)14(5-2)11-23-16(9-17(24)21(3)18(23)25)22-8-6-7-15(20)12-22/h4-5,9,15H,1-2,6-8,11-12,20H2,3H3/b14-13-/t15-/m1/s1.
What are the key properties of (2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile?
(2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile has a molecular weight of 341.42 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-2-ethenylpenta-2,4-dienenitrile is sourced from PubChem (CID 144867733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).