3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide

C20H15N7O7 — CID 22102534

IUPAC3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Oc2nc(N)c([N+](=O)[O-])c(Oc3cc(C#N)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C20H15N7O7/c1-25(2)19(28)12-4-3-5-13(9-12)33-20-23-17(22)16(27(31)32)18(24-20)34-15-8-11(10-21)6-7-14(15)26(29)30/h3-9H,1-2H3,(H2,22,23,24)
InChIKeyFRHWTUIDOLCBEC-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.03
Rot. Bonds7

About 3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide

3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide (PubChem CID 22102534) has the molecular formula C20H15N7O7 and a molecular weight of 465.38 g/mol. Its IUPAC name is 3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
PubChem CID22102534
Molecular FormulaC20H15N7O7
Molecular Weight465.38 g/mol
Exact Mass465.10
IUPAC Name3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Oc2nc(N)c([N+](=O)[O-])c(Oc3cc(C#N)ccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C20H15N7O7/c1-25(2)19(28)12-4-3-5-13(9-12)33-20-23-17(22)16(27(31)32)18(24-20)34-15-8-11(10-21)6-7-14(15)26(29)30/h3-9H,1-2H3,(H2,22,23,24)
InChIKeyFRHWTUIDOLCBEC-UHFFFAOYSA-N
XLogP3.03
TPSA200.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 54004808
3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
CID 18916797
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
CID 18916827
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide
CID 142643047
3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile
CID 80862765
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922
4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile
CID 22102954
3-[5-(1-dicyclopropylphosphoryloxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 171449721

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide (CID 22102534) is 3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Oc2nc(N)c([N+](=O)[O-])c(Oc3cc(C#N)ccc3[N+](=O)[O-])n2)c1.
What is the InChIKey of 3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide?
The InChIKey is FRHWTUIDOLCBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O7/c1-25(2)19(28)12-4-3-5-13(9-12)33-20-23-17(22)16(27(31)32)18(24-20)34-15-8-11(10-21)6-7-14(15)26(29)30/h3-9H,1-2H3,(H2,22,23,24).
What are the key properties of 3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide?
3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide has a molecular weight of 465.38 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide is sourced from PubChem (CID 22102534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).