3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide

C21H21N3O3 — CID 55596465

IUPAC3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide
SMILESCN(Cc1cccc2ccccc12)C(=O)C=Cc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C21H21N3O3/c1-22(13-16-9-6-8-15-7-4-5-10-18(15)16)19(25)12-11-17-14-23(2)21(27)24(3)20(17)26/h4-12,14H,13H2,1-3H3
InChIKeyHMSYSSCPTYOELI-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.91
Rot. Bonds4

About 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide

3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide (PubChem CID 55596465) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide
PubChem CID55596465
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide
SMILESCN(Cc1cccc2ccccc12)C(=O)C=Cc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C21H21N3O3/c1-22(13-16-9-6-8-15-7-4-5-10-18(15)16)19(25)12-11-17-14-23(2)21(27)24(3)20(17)26/h4-12,14H,13H2,1-3H3
InChIKeyHMSYSSCPTYOELI-UHFFFAOYSA-N
XLogP1.91
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]prop-2-enamide
CID 37245607
(E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
CID 38228657
(E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
CID 33164176
(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
CID 51295124
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850720
N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide
CID 66967299
phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579225
N-methyl-N-(naphthalen-1-ylmethyl)carbamoyl bromide
CID 115193849
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide
CID 46538357
3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78768902
4-hydroxy-N-methyl-N-(naphthalen-1-ylmethyl)butanamide
CID 115163076
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 33262160

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide (CID 55596465) is 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide is CN(Cc1cccc2ccccc12)C(=O)C=Cc1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The InChIKey is HMSYSSCPTYOELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-22(13-16-9-6-8-15-7-4-5-10-18(15)16)19(25)12-11-17-14-23(2)21(27)24(3)20(17)26/h4-12,14H,13H2,1-3H3.
What are the key properties of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide?
3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55596465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).