(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide

C22H28N4O3 — CID 37245607

IUPAC(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide
SMILESCN(Cc1ccccc1N1CCCCC1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C22H28N4O3/c1-23(15-17-9-5-6-10-19(17)26-13-7-4-8-14-26)20(27)12-11-18-16-24(2)22(29)25(3)21(18)28/h5-6,9-12,16H,4,7-8,13-15H2,1-3H3/b12-11+
InChIKeyYOJLIEZDAKZGQU-VAWYXSNFSA-N
MW396.49 g/mol
LogP1.75
Rot. Bonds5

About (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide (PubChem CID 37245607) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide
PubChem CID37245607
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide
SMILESCN(Cc1ccccc1N1CCCCC1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C22H28N4O3/c1-23(15-17-9-5-6-10-19(17)26-13-7-4-8-14-26)20(27)12-11-18-16-24(2)22(29)25(3)21(18)28/h5-6,9-12,16H,4,7-8,13-15H2,1-3H3/b12-11+
InChIKeyYOJLIEZDAKZGQU-VAWYXSNFSA-N
XLogP1.75
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide (CID 37245607) is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide is CN(Cc1ccccc1N1CCCCC1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide?
The InChIKey is YOJLIEZDAKZGQU-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-23(15-17-9-5-6-10-19(17)26-13-7-4-8-14-26)20(27)12-11-18-16-24(2)22(29)25(3)21(18)28/h5-6,9-12,16H,4,7-8,13-15H2,1-3H3/b12-11+.
What are the key properties of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide?
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide has a molecular weight of 396.49 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 37245607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).