methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate

C18H16N4O7 — CID 2962641

IUPACmethyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H16N4O7/c1-9-14(16(23)20-11-6-4-3-5-10(11)17(24)28-2)15(21-18(25)19-9)12-7-8-13(29-12)22(26)27/h3-8,15H,1-2H3,(H,20,23)(H2,19,21,25)
InChIKeyROIYMDZJJLRBEP-UHFFFAOYSA-N
MW400.35 g/mol
LogP2.24
Rot. Bonds5

About methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate

methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 2962641) has the molecular formula C18H16N4O7 and a molecular weight of 400.35 g/mol. Its IUPAC name is methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
PubChem CID2962641
Molecular FormulaC18H16N4O7
Molecular Weight400.35 g/mol
Exact Mass400.10
IUPAC Namemethyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H16N4O7/c1-9-14(16(23)20-11-6-4-3-5-10(11)17(24)28-2)15(21-18(25)19-9)12-7-8-13(29-12)22(26)27/h3-8,15H,1-2H3,(H,20,23)(H2,19,21,25)
InChIKeyROIYMDZJJLRBEP-UHFFFAOYSA-N
XLogP2.24
TPSA152.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.24
H-Bond Donors ≤ 53
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 methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(4R)-4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 7462474
methyl 2-[(5-nitrofuran-2-carbonyl)amino]benzoate
CID 770812
methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105691
4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4036371
methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 19616872
(4R)-N-(2-methoxyphenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6990215
(4R)-4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 980702
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
(4R)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7715290
acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2983324
(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27088186
4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2959802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate (CID 2962641) is methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])o1.
What is the InChIKey of methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is ROIYMDZJJLRBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O7/c1-9-14(16(23)20-11-6-4-3-5-10(11)17(24)28-2)15(21-18(25)19-9)12-7-8-13(29-12)22(26)27/h3-8,15H,1-2H3,(H,20,23)(H2,19,21,25).
What are the key properties of methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?
methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 400.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-methyl-4-(5-nitrofuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 2962641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).