(E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

C17H20N4O5 — CID 10406213

IUPAC(E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2c(N)n(C)c(=O)n(C)c2=O)cc1OC
InChIInChI=1S/C17H20N4O5/c1-20-15(18)14(16(23)21(2)17(20)24)19-13(22)8-6-10-5-7-11(25-3)12(9-10)26-4/h5-9H,18H2,1-4H3,(H,19,22)/b8-6+
InChIKeyNWKQPGKFNTVHAD-SOFGYWHQSA-N
MW360.37 g/mol
LogP0.34
Rot. Bonds5

About (E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 10406213) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is (E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID10406213
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name(E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2c(N)n(C)c(=O)n(C)c2=O)cc1OC
InChIInChI=1S/C17H20N4O5/c1-20-15(18)14(16(23)21(2)17(20)24)19-13(22)8-6-10-5-7-11(25-3)12(9-10)26-4/h5-9H,18H2,1-4H3,(H,19,22)/b8-6+
InChIKeyNWKQPGKFNTVHAD-SOFGYWHQSA-N
XLogP0.34
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
(E)-N-[1,3-diethyl-4-(methylamino)-2,6-dioxopyrimidin-5-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 175673353
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 55457385
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 731582
(E)-N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 731583
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
N-(4-amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 54528547
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4157604
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 10406213) is (E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2c(N)n(C)c(=O)n(C)c2=O)cc1OC.
What is the InChIKey of (E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is NWKQPGKFNTVHAD-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-20-15(18)14(16(23)21(2)17(20)24)19-13(22)8-6-10-5-7-11(25-3)12(9-10)26-4/h5-9H,18H2,1-4H3,(H,19,22)/b8-6+.
What are the key properties of (E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 360.37 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 10406213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).