(E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide

C17H19N3O3 — CID 121121112

IUPAC(E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCn2cncc(C)c2=O)cc1
InChIInChI=1S/C17H19N3O3/c1-13-11-18-12-20(17(13)22)10-9-19-16(21)8-5-14-3-6-15(23-2)7-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,19,21)/b8-5+
InChIKeyOEADMMVUSHYMCU-VMPITWQZSA-N
MW313.36 g/mol
LogP1.39
Rot. Bonds6

About (E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide (PubChem CID 121121112) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide
PubChem CID121121112
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCn2cncc(C)c2=O)cc1
InChIInChI=1S/C17H19N3O3/c1-13-11-18-12-20(17(13)22)10-9-19-16(21)8-5-14-3-6-15(23-2)7-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,19,21)/b8-5+
InChIKeyOEADMMVUSHYMCU-VMPITWQZSA-N
XLogP1.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide (CID 121121112) is (E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCn2cncc(C)c2=O)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide?
The InChIKey is OEADMMVUSHYMCU-VMPITWQZSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-13-11-18-12-20(17(13)22)10-9-19-16(21)8-5-14-3-6-15(23-2)7-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,19,21)/b8-5+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide has a molecular weight of 313.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 121121112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).