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

C18H17N5O6 — CID 71845861

IUPAC(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCc1oc2nc(COC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)nc(N)c2c1C
InChIInChI=1S/C18H17N5O6/c1-9-10(2)29-18-15(9)16(19)21-13(22-18)8-28-14(24)7-20-17(25)11-4-3-5-12(6-11)23(26)27/h3-6H,7-8H2,1-2H3,(H,20,25)(H2,19,21,22)
InChIKeyWLDQXWJUHCDYQY-UHFFFAOYSA-N
MW399.36 g/mol
LogP1.80
Rot. Bonds6

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

(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 71845861) has the molecular formula C18H17N5O6 and a molecular weight of 399.36 g/mol. Its IUPAC name is (4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID71845861
Molecular FormulaC18H17N5O6
Molecular Weight399.36 g/mol
Exact Mass399.12
IUPAC Name(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCc1oc2nc(COC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)nc(N)c2c1C
InChIInChI=1S/C18H17N5O6/c1-9-10(2)29-18-15(9)16(19)21-13(22-18)8-28-14(24)7-20-17(25)11-4-3-5-12(6-11)23(26)27/h3-6H,7-8H2,1-2H3,(H,20,25)(H2,19,21,22)
InChIKeyWLDQXWJUHCDYQY-UHFFFAOYSA-N
XLogP1.80
TPSA163.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
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

(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 8748919
methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
CID 71848319
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 35835269
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269525
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 55316660
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010

Frequently Asked Questions

What is the IUPAC name of (4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of (4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate (CID 71845861) is (4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for (4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for (4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate is Cc1oc2nc(COC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)nc(N)c2c1C.
What is the InChIKey of (4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is WLDQXWJUHCDYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O6/c1-9-10(2)29-18-15(9)16(19)21-13(22-18)8-28-14(24)7-20-17(25)11-4-3-5-12(6-11)23(26)27/h3-6H,7-8H2,1-2H3,(H,20,25)(H2,19,21,22).
What are the key properties of (4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 399.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 71845861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).