ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate

C16H14N4O7 — CID 23961714

IUPACethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O7/c1-2-26-15(22)10-9(7-5-3-4-6-8(7)20(24)25)11-13(21)18-16(23)19-14(11)27-12(10)17/h3-6,9H,2,17H2,1H3,(H2,18,19,21,23)
InChIKeyMALMVAXXWHJJDM-UHFFFAOYSA-N
MW374.31 g/mol
LogP0.23
Rot. Bonds4

About ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate

ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23961714) has the molecular formula C16H14N4O7 and a molecular weight of 374.31 g/mol. Its IUPAC name is ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
PubChem CID23961714
Molecular FormulaC16H14N4O7
Molecular Weight374.31 g/mol
Exact Mass374.09
IUPAC Nameethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O7/c1-2-26-15(22)10-9(7-5-3-4-6-8(7)20(24)25)11-13(21)18-16(23)19-14(11)27-12(10)17/h3-6,9H,2,17H2,1H3,(H2,18,19,21,23)
InChIKeyMALMVAXXWHJJDM-UHFFFAOYSA-N
XLogP0.23
TPSA170.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 50.23
H-Bond Donors ≤ 53
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

ethyl 7-amino-2,4-dioxo-5-phenyl-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
CID 4160314
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
ethyl 7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
CID 23736595
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 42583874
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
ethyl 1,3-dimethyl-5-(2-nitrophenyl)-2,4-dioxo-7-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 23804678
propan-2-yl 2-amino-7-methyl-5-(2-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135464272
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 110190948
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
ethyl 6-hydroxy-4-(2-nitrophenyl)-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
CID 54699084

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate (CID 23961714) is ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MALMVAXXWHJJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O7/c1-2-26-15(22)10-9(7-5-3-4-6-8(7)20(24)25)11-13(21)18-16(23)19-14(11)27-12(10)17/h3-6,9H,2,17H2,1H3,(H2,18,19,21,23).
What are the key properties of ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate?
ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 374.31 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-5-(2-nitrophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23961714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).