methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate

C19H13F3N4O4 — CID 169123599

IUPACmethyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1-c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F3N4O4/c1-30-17(27)13-3-2-4-15(26(28)29)16(13)14-9-10-23-18(25-14)24-12-7-5-11(6-8-12)19(20,21)22/h2-10H,1H3,(H,23,24,25)
InChIKeyLKLOILOGDNEVNM-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.60
Rot. Bonds5

About methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate

methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate (PubChem CID 169123599) has the molecular formula C19H13F3N4O4 and a molecular weight of 418.33 g/mol. Its IUPAC name is methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate
PubChem CID169123599
Molecular FormulaC19H13F3N4O4
Molecular Weight418.33 g/mol
Exact Mass418.09
IUPAC Namemethyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1-c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13F3N4O4/c1-30-17(27)13-3-2-4-15(26(28)29)16(13)14-9-10-23-18(25-14)24-12-7-5-11(6-8-12)19(20,21)22/h2-10H,1H3,(H,23,24,25)
InChIKeyLKLOILOGDNEVNM-UHFFFAOYSA-N
XLogP4.60
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate (CID 169123599) is methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate is COC(=O)c1cccc([N+](=O)[O-])c1-c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate?
The InChIKey is LKLOILOGDNEVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O4/c1-30-17(27)13-3-2-4-15(26(28)29)16(13)14-9-10-23-18(25-14)24-12-7-5-11(6-8-12)19(20,21)22/h2-10H,1H3,(H,23,24,25).
What are the key properties of methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate?
methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate has a molecular weight of 418.33 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 169123599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).