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

C18H23N3O7 — CID 110844338

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

propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844338) has the molecular formula C18H23N3O7 and a molecular weight of 393.40 g/mol. Its IUPAC name is propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110844338
• Molecular Formula: C18H23N3O7
• Molecular Weight: 393.40 g/mol
• Exact Mass: 393.15
• IUPAC Name: propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCC1=C(C(=O)OC(C)C)C(c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)N1
• InChI: InChI=1S/C18H23N3O7/c1-6-11-15(17(22)28-9(2)3)16(20-18(23)19-11)10-7-13(26-4)14(27-5)8-12(10)21(24)25/h7-9,16H,6H2,1-5H3,(H2,19,20,23)
• InChIKey: DDZBORQFTOJFMN-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 129.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.40
LogP ≤ 5	2.58
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 propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844338) is propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OC(C)C)C(c2cc(OC)c(OC)cc2[N+](=O)[O-])NC(=O)N1.

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

The InChIKey is DDZBORQFTOJFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7/c1-6-11-15(17(22)28-9(2)3)16(20-18(23)19-11)10-7-13(26-4)14(27-5)8-12(10)21(24)25/h7-9,16H,6H2,1-5H3,(H2,19,20,23).

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

propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).