methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate

C18H18F3N5O5 — CID 22538532

IUPACmethyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18F3N5O5/c1-30-17(27)11-6-8-25(9-7-11)16-14(26(28)29)15(22-10-23-16)24-12-2-4-13(5-3-12)31-18(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,22,23,24)
InChIKeyVQZXYISLPQSDRN-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.42
Rot. Bonds6

About methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate

methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 22538532) has the molecular formula C18H18F3N5O5 and a molecular weight of 441.37 g/mol. Its IUPAC name is methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID22538532
Molecular FormulaC18H18F3N5O5
Molecular Weight441.37 g/mol
Exact Mass441.13
IUPAC Namemethyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H18F3N5O5/c1-30-17(27)11-6-8-25(9-7-11)16-14(26(28)29)15(22-10-23-16)24-12-2-4-13(5-3-12)31-18(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,22,23,24)
InChIKeyVQZXYISLPQSDRN-UHFFFAOYSA-N
XLogP3.42
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 23490392
methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22529128
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
methyl 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22527757
methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 23487634
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22533896
methyl 1-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22534674
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate (CID 22538532) is methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is VQZXYISLPQSDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O5/c1-30-17(27)11-6-8-25(9-7-11)16-14(26(28)29)15(22-10-23-16)24-12-2-4-13(5-3-12)31-18(19,20)21/h2-5,10-11H,6-9H2,1H3,(H,22,23,24).
What are the key properties of methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 441.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 22538532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).