ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C20H22F3N5O4 — CID 58216502

IUPACethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3cc(C)cc(C(F)(F)F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22F3N5O4/c1-3-32-19(29)13-4-6-27(7-5-13)18-16(28(30)31)17(24-11-25-18)26-15-9-12(2)8-14(10-15)20(21,22)23/h8-11,13H,3-7H2,1-2H3,(H,24,25,26)
InChIKeyAMUMHHGUZMQDCF-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.24
Rot. Bonds6

About ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 58216502) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID58216502
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Nameethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3cc(C)cc(C(F)(F)F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22F3N5O4/c1-3-32-19(29)13-4-6-27(7-5-13)18-16(28(30)31)17(24-11-25-18)26-15-9-12(2)8-14(10-15)20(21,22)23/h8-11,13H,3-7H2,1-2H3,(H,24,25,26)
InChIKeyAMUMHHGUZMQDCF-UHFFFAOYSA-N
XLogP4.24
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.24
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

ethyl 1-[6-(3-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216559
[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 87801667
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 58711902
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23479397
ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 58216502) is ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Nc3cc(C)cc(C(F)(F)F)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is AMUMHHGUZMQDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4/c1-3-32-19(29)13-4-6-27(7-5-13)18-16(28(30)31)17(24-11-25-18)26-15-9-12(2)8-14(10-15)20(21,22)23/h8-11,13H,3-7H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 453.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 58216502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).