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

C23H25N3O8 — CID 110845437

IUPACmethyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N3O8/c1-12(2)34-21-16(26(29)30)10-14(11-17(21)32-4)20-18(22(27)33-5)19(24-23(28)25-20)13-6-8-15(31-3)9-7-13/h6-12,20H,1-5H3,(H2,24,25,28)
InChIKeyNAKPJVHQDDLXEK-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.34
Rot. Bonds8

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

methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845437) has the molecular formula C23H25N3O8 and a molecular weight of 471.47 g/mol. Its IUPAC name is methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845437
Molecular FormulaC23H25N3O8
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC Namemethyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N3O8/c1-12(2)34-21-16(26(29)30)10-14(11-17(21)32-4)20-18(22(27)33-5)19(24-23(28)25-20)13-6-8-15(31-3)9-7-13/h6-12,20H,1-5H3,(H2,24,25,28)
InChIKeyNAKPJVHQDDLXEK-UHFFFAOYSA-N
XLogP3.34
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843774
methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842939
methyl 4-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844271
methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845853
ethyl 6-ethyl-4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845439
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845500
ethyl 6-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842873
methyl 6-(4-methoxyphenyl)-4-(4-methoxy-3-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843661
methyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846154
methyl 4-(4-methyl-3-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842869
methyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847475
methyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917100

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845437) is methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NAKPJVHQDDLXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O8/c1-12(2)34-21-16(26(29)30)10-14(11-17(21)32-4)20-18(22(27)33-5)19(24-23(28)25-20)13-6-8-15(31-3)9-7-13/h6-12,20H,1-5H3,(H2,24,25,28).
What are the key properties of methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).