ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H25N3O7 — CID 110845439

IUPACethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NC(=O)NC1c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O7/c1-6-12-15(18(23)28-7-2)16(21-19(24)20-12)11-8-13(22(25)26)17(29-10(3)4)14(9-11)27-5/h8-10,16H,6-7H2,1-5H3,(H2,20,21,24)
InChIKeyJFNVVBHLIOCMSX-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.97
Rot. Bonds8

About ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845439) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845439
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Nameethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NC(=O)NC1c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O7/c1-6-12-15(18(23)28-7-2)16(21-19(24)20-12)11-8-13(22(25)26)17(29-10(3)4)14(9-11)27-5/h8-10,16H,6-7H2,1-5H3,(H2,20,21,24)
InChIKeyJFNVVBHLIOCMSX-UHFFFAOYSA-N
XLogP2.97
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-ethyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843777
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844813
propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847224
ethyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846152
propan-2-yl 6-butyl-4-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844767
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844795
ethyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1112395
methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845437
propan-2-yl 6-butyl-4-(3-methoxy-5-nitro-4-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845424
propan-2-yl 6-butyl-4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844815
propan-2-yl 6-butyl-4-(4-hexoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847125
methyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846154

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845439) is ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CC)NC(=O)NC1c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JFNVVBHLIOCMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O7/c1-6-12-15(18(23)28-7-2)16(21-19(24)20-12)11-8-13(22(25)26)17(29-10(3)4)14(9-11)27-5/h8-10,16H,6-7H2,1-5H3,(H2,20,21,24).
What are the key properties of ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).