4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide

C23H20N4O6 — CID 4036371

IUPAC4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2ccc(C3NC(=O)NC(C)=C3C(=O)Nc3ccccc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20N4O6/c1-13-20(22(28)25-14-6-4-3-5-7-14)21(26-23(29)24-13)19-11-10-18(33-19)16-9-8-15(32-2)12-17(16)27(30)31/h3-12,21H,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeySBBFGBYQPUXNFK-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.13
Rot. Bonds6

About 4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 4036371) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is 4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID4036371
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Name4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2ccc(C3NC(=O)NC(C)=C3C(=O)Nc3ccccc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20N4O6/c1-13-20(22(28)25-14-6-4-3-5-7-14)21(26-23(29)24-13)19-11-10-18(33-19)16-9-8-15(32-2)12-17(16)27(30)31/h3-12,21H,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeySBBFGBYQPUXNFK-UHFFFAOYSA-N
XLogP4.13
TPSA135.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 4036371) is 4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(-c2ccc(C3NC(=O)NC(C)=C3C(=O)Nc3ccccc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is SBBFGBYQPUXNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6/c1-13-20(22(28)25-14-6-4-3-5-7-14)21(26-23(29)24-13)19-11-10-18(33-19)16-9-8-15(32-2)12-17(16)27(30)31/h3-12,21H,1-2H3,(H,25,28)(H2,24,26,29).
What are the key properties of 4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 448.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 4036371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).