methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H25N3O7 — CID 110845533

About methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845533) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110845533
• Molecular Formula: C19H25N3O7
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.17
• IUPAC Name: methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1cc(OCC)c([N+](=O)[O-])cc1C1NC(=O)NC(C(C)C)=C1C(=O)OC
• InChI: InChI=1S/C19H25N3O7/c1-6-28-13-9-14(29-7-2)12(22(25)26)8-11(13)17-15(18(23)27-5)16(10(3)4)20-19(24)21-17/h8-10,17H,6-7H2,1-5H3,(H2,20,21,24)
• InChIKey: ARFCBMDVLZCFJC-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 129.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845533) is methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(OCC)c([N+](=O)[O-])cc1C1NC(=O)NC(C(C)C)=C1C(=O)OC.

What is the InChIKey of methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is ARFCBMDVLZCFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O7/c1-6-28-13-9-14(29-7-2)12(22(25)26)8-11(13)17-15(18(23)27-5)16(10(3)4)20-19(24)21-17/h8-10,17H,6-7H2,1-5H3,(H2,20,21,24).

What are the key properties of methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).