5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C18H21BrN2O4 — CID 2983368

IUPAC5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESC=CCOc1c(Br)cc(C2NC(=O)NC(C)=C2C(C)=O)cc1OCC
InChIInChI=1S/C18H21BrN2O4/c1-5-7-25-17-13(19)8-12(9-14(17)24-6-2)16-15(11(4)22)10(3)20-18(23)21-16/h5,8-9,16H,1,6-7H2,2-4H3,(H2,20,21,23)
InChIKeyLOVJFBDHGZOHAQ-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.63
Rot. Bonds7

About 5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 2983368) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is 5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID2983368
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Name5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESC=CCOc1c(Br)cc(C2NC(=O)NC(C)=C2C(C)=O)cc1OCC
InChIInChI=1S/C18H21BrN2O4/c1-5-7-25-17-13(19)8-12(9-14(17)24-6-2)16-15(11(4)22)10(3)20-18(23)21-16/h5,8-9,16H,1,6-7H2,2-4H3,(H2,20,21,23)
InChIKeyLOVJFBDHGZOHAQ-UHFFFAOYSA-N
XLogP3.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 2983368) is 5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is C=CCOc1c(Br)cc(C2NC(=O)NC(C)=C2C(C)=O)cc1OCC.
What is the InChIKey of 5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is LOVJFBDHGZOHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c1-5-7-25-17-13(19)8-12(9-14(17)24-6-2)16-15(11(4)22)10(3)20-18(23)21-16/h5,8-9,16H,1,6-7H2,2-4H3,(H2,20,21,23).
What are the key properties of 5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 409.28 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 2983368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).