methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate

C17H16N4O6 — CID 71848319

IUPACmethyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCc2nc(N)c3c(C)c(C)oc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O6/c1-8-9(2)27-16-14(8)15(18)19-13(20-16)7-26-12-5-4-10(17(22)25-3)6-11(12)21(23)24/h4-6H,7H2,1-3H3,(H2,18,19,20)
InChIKeyBVCJWGCQQAXCJN-UHFFFAOYSA-N
MW372.34 g/mol
LogP2.70
Rot. Bonds5

About methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate

methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate (PubChem CID 71848319) has the molecular formula C17H16N4O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
PubChem CID71848319
Molecular FormulaC17H16N4O6
Molecular Weight372.34 g/mol
Exact Mass372.11
IUPAC Namemethyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCc2nc(N)c3c(C)c(C)oc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O6/c1-8-9(2)27-16-14(8)15(18)19-13(20-16)7-26-12-5-4-10(17(22)25-3)6-11(12)21(23)24/h4-6H,7H2,1-3H3,(H2,18,19,20)
InChIKeyBVCJWGCQQAXCJN-UHFFFAOYSA-N
XLogP2.70
TPSA143.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
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CID 26971082
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-3-nitrobenzoate
CID 39534520
methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
CID 55374668
methyl 3-nitro-4-prop-2-ynoxybenzoate
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methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate
CID 55753463
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
ethyl 4-amino-6-methyl-2-[(4-methyl-3-sulfamoylbenzoyl)oxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 55569452
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 16961576
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate (CID 71848319) is methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCc2nc(N)c3c(C)c(C)oc3n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate?
The InChIKey is BVCJWGCQQAXCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6/c1-8-9(2)27-16-14(8)15(18)19-13(20-16)7-26-12-5-4-10(17(22)25-3)6-11(12)21(23)24/h4-6H,7H2,1-3H3,(H2,18,19,20).
What are the key properties of methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate?
methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate has a molecular weight of 372.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate is sourced from PubChem (CID 71848319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).