N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide

C19H14FN5O6 — CID 122303565

IUPACN-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide
SMILESCc1nc(Oc2ccccc2F)nc(C)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14FN5O6/c1-10-17(11(2)22-19(21-10)31-16-6-4-3-5-15(16)20)23-18(26)12-7-13(24(27)28)9-14(8-12)25(29)30/h3-9H,1-2H3,(H,23,26)
InChIKeyCYMFGKSJGLJVDM-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.09
Rot. Bonds6

About N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide

N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide (PubChem CID 122303565) has the molecular formula C19H14FN5O6 and a molecular weight of 427.35 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide
PubChem CID122303565
Molecular FormulaC19H14FN5O6
Molecular Weight427.35 g/mol
Exact Mass427.09
IUPAC NameN-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide
SMILESCc1nc(Oc2ccccc2F)nc(C)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14FN5O6/c1-10-17(11(2)22-19(21-10)31-16-6-4-3-5-15(16)20)23-18(26)12-7-13(24(27)28)9-14(8-12)25(29)30/h3-9H,1-2H3,(H,23,26)
InChIKeyCYMFGKSJGLJVDM-UHFFFAOYSA-N
XLogP4.09
TPSA150.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
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

N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,4,5-trimethoxybenzamide
CID 122303234
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-5-nitrofuran-2-carboxamide
CID 122303336
4-chloro-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]benzamide
CID 91969101
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 91969103
N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide
CID 122356187
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2-phenylacetamide
CID 122303244
2-(2,4-difluorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]acetamide
CID 122303430
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122303405
1-(2,4-dimethylphenyl)-3-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]urea
CID 122303288
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
(E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
CID 122303350
(E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 122303446

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide (CID 122303565) is N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide is Cc1nc(Oc2ccccc2F)nc(C)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide?
The InChIKey is CYMFGKSJGLJVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O6/c1-10-17(11(2)22-19(21-10)31-16-6-4-3-5-15(16)20)23-18(26)12-7-13(24(27)28)9-14(8-12)25(29)30/h3-9H,1-2H3,(H,23,26).
What are the key properties of N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide?
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide has a molecular weight of 427.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 122303565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).