(E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide

C18H20ClN3O4 — CID 33164176

About (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide

(E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide (PubChem CID 33164176) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
• PubChem CID: 33164176
• Molecular Formula: C18H20ClN3O4
• Molecular Weight: 377.83 g/mol
• Exact Mass: 377.11
• IUPAC Name: (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
• SMILES: COc1ccc(Cl)cc1CN(C)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
• InChI: InChI=1S/C18H20ClN3O4/c1-20(11-13-9-14(19)6-7-15(13)26-4)16(23)8-5-12-10-21(2)18(25)22(3)17(12)24/h5-10H,11H2,1-4H3/b8-5+
• InChIKey: DDQXMQIRHIAEJV-VMPITWQZSA-N
• XLogP: 1.42
• TPSA: 73.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.83
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?

The IUPAC name of (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide (CID 33164176) is (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide.

What is the SMILES notation for (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?

The canonical SMILES for (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide is COc1ccc(Cl)cc1CN(C)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O.

What is the InChIKey of (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?

The InChIKey is DDQXMQIRHIAEJV-VMPITWQZSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-20(11-13-9-14(19)6-7-15(13)26-4)16(23)8-5-12-10-21(2)18(25)22(3)17(12)24/h5-10H,11H2,1-4H3/b8-5+.

What are the key properties of (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?

(E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide has a molecular weight of 377.83 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 33164176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).