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

C16H17N3O4 — CID 840199

IUPAC(E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C16H17N3O4/c1-18-13(10-15(21)19(2)16(18)22)17-14(20)9-6-11-4-7-12(23-3)8-5-11/h4-10H,1-3H3,(H,17,20)/b9-6+
InChIKeyDAJYTXHAZXRBGN-RMKNXTFCSA-N
MW315.33 g/mol
LogP0.74
Rot. Bonds4

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

(E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 840199) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID840199
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C16H17N3O4/c1-18-13(10-15(21)19(2)16(18)22)17-14(20)9-6-11-4-7-12(23-3)8-5-11/h4-10H,1-3H3,(H,17,20)/b9-6+
InChIKeyDAJYTXHAZXRBGN-RMKNXTFCSA-N
XLogP0.74
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.74
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide (CID 840199) is (E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1.
What is the InChIKey of (E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is DAJYTXHAZXRBGN-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-18-13(10-15(21)19(2)16(18)22)17-14(20)9-6-11-4-7-12(23-3)8-5-11/h4-10H,1-3H3,(H,17,20)/b9-6+.
What are the key properties of (E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 315.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 840199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).