methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C19H22F2N4O6 — CID 20662645

About methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 20662645) has the molecular formula C19H22F2N4O6 and a molecular weight of 440.40 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 20662645
• Molecular Formula: C19H22F2N4O6
• Molecular Weight: 440.40 g/mol
• Exact Mass: 440.15
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: C=NCC(O)CNC(=O)N1C(=O)NC(COC)=C(C(=O)OC)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C19H22F2N4O6/c1-22-7-11(26)8-23-18(28)25-16(10-4-5-12(20)13(21)6-10)15(17(27)31-3)14(9-30-2)24-19(25)29/h4-6,11,16,26H,1,7-9H2,2-3H3,(H,23,28)(H,24,29)
• InChIKey: UTGBIPSABYEBFU-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 129.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.40
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 20662645) is methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is C=NCC(O)CNC(=O)N1C(=O)NC(COC)=C(C(=O)OC)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is UTGBIPSABYEBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O6/c1-22-7-11(26)8-23-18(28)25-16(10-4-5-12(20)13(21)6-10)15(17(27)31-3)14(9-30-2)24-19(25)29/h4-6,11,16,26H,1,7-9H2,2-3H3,(H,23,28)(H,24,29).

What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 440.40 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 20662645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).