3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide

C16H13N5O6 — CID 29260150

IUPAC3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O6/c1-8-11(12-15(27-8)17-7-20(2)16(12)24)14(23)19-18-13(22)9-4-3-5-10(6-9)21(25)26/h3-7H,1-2H3,(H,18,22)(H,19,23)
InChIKeyDCJYXRPICBLUJJ-UHFFFAOYSA-N
MW371.31 g/mol
LogP0.82
Rot. Bonds3

About 3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide

3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide (PubChem CID 29260150) has the molecular formula C16H13N5O6 and a molecular weight of 371.31 g/mol. Its IUPAC name is 3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide.

Molecular Properties

Compound Name3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide
PubChem CID29260150
Molecular FormulaC16H13N5O6
Molecular Weight371.31 g/mol
Exact Mass371.09
IUPAC Name3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O6/c1-8-11(12-15(27-8)17-7-20(2)16(12)24)14(23)19-18-13(22)9-4-3-5-10(6-9)21(25)26/h3-7H,1-2H3,(H,18,22)(H,19,23)
InChIKeyDCJYXRPICBLUJJ-UHFFFAOYSA-N
XLogP0.82
TPSA149.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
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

5-methyl-N'-(3-nitrobenzoyl)-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 9033711
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
5-chloro-3-methyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 29259929
N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
CID 47101061
N-(6-methoxy-1,3-benzothiazol-2-yl)-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 35997703
N-[cyclohexyl(phenyl)methyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 55690015
2-benzyl-3-[(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)amino]propanoic acid
CID 119233863
N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide
CID 102222192
N-[6-(dimethylamino)-3-pyridinyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 30295845
N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3108515
N-[1-(3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carbonyl)piperidin-4-yl]-2-methylbenzamide
CID 55688895

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide?
The IUPAC name of 3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide (CID 29260150) is 3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide.
What is the SMILES notation for 3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide?
The canonical SMILES for 3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide is Cc1oc2ncn(C)c(=O)c2c1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide?
The InChIKey is DCJYXRPICBLUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O6/c1-8-11(12-15(27-8)17-7-20(2)16(12)24)14(23)19-18-13(22)9-4-3-5-10(6-9)21(25)26/h3-7H,1-2H3,(H,18,22)(H,19,23).
What are the key properties of 3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide?
3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide has a molecular weight of 371.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide is sourced from PubChem (CID 29260150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).