2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one

C₁₈H₂₂ClN₃O₃ — CID 135966184

About 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one

2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135966184) has the molecular formula C₁₈H₂₂ClN₃O₃ and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one
• PubChem CID: 135966184
• Molecular Formula: C₁₈H₂₂ClN₃O₃
• Molecular Weight: 363.85 g/mol
• Exact Mass: 363.13
• IUPAC Name: 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one
• SMILES: C=CCOc1c(Cl)cc(CNCc2nc(C)cc(=O)[nH]2)cc1OCC
• InChI: InChI=1S/C18H22ClN3O3/c1-4-6-25-18-14(19)8-13(9-15(18)24-5-2)10-20-11-16-21-12(3)7-17(23)22-16/h4,7-9,20H,1,5-6,10-11H2,2-3H3,(H,21,22,23)
• InChIKey: XQYSCFWHWOWNPP-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.85
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one?

The IUPAC name of 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one (CID 135966184) is 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one?

The canonical SMILES for 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one is C=CCOc1c(Cl)cc(CNCc2nc(C)cc(=O)[nH]2)cc1OCC.

What is the InChIKey of 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one?

The InChIKey is XQYSCFWHWOWNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-4-6-25-18-14(19)8-13(9-15(18)24-5-2)10-20-11-16-21-12(3)7-17(23)22-16/h4,7-9,20H,1,5-6,10-11H2,2-3H3,(H,21,22,23).

What are the key properties of 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one?

2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 363.85 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135966184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135966184 — identifiers, structure, computed properties (public domain)

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