(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide

C17H19N3O4 — CID 33101063

IUPAC(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide
SMILESCOCc1cccc(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C17H19N3O4/c1-19-10-13(16(22)20(2)17(19)23)7-8-15(21)18-14-6-4-5-12(9-14)11-24-3/h4-10H,11H2,1-3H3,(H,18,21)/b8-7+
InChIKeyGHRLMZCKBLTJAH-BQYQJAHWSA-N
MW329.36 g/mol
LogP0.88
Rot. Bonds5

About (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide (PubChem CID 33101063) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide
PubChem CID33101063
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide
SMILESCOCc1cccc(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C17H19N3O4/c1-19-10-13(16(22)20(2)17(19)23)7-8-15(21)18-14-6-4-5-12(9-14)11-24-3/h4-10H,11H2,1-3H3,(H,18,21)/b8-7+
InChIKeyGHRLMZCKBLTJAH-BQYQJAHWSA-N
XLogP0.88
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 33219428
3-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 33225368
(E)-N-[3-(methoxymethyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 33099029
(E)-N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 52711627
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 33248445
N-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 136519483
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 33263182
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
CID 94108884
N-[3-(methoxymethyl)phenyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 32639195
4-benzamido-N-[3-(methoxymethyl)phenyl]benzamide
CID 32639408
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide
CID 17491136
(E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 134063104

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide (CID 33101063) is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide is COCc1cccc(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide?
The InChIKey is GHRLMZCKBLTJAH-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-19-10-13(16(22)20(2)17(19)23)7-8-15(21)18-14-6-4-5-12(9-14)11-24-3/h4-10H,11H2,1-3H3,(H,18,21)/b8-7+.
What are the key properties of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide?
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[3-(methoxymethyl)phenyl]prop-2-enamide has a molecular weight of 329.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 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-[3-(methoxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 33101063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).