[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate

C20H19F6N5O5 — CID 87801667

IUPAC[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H19F6N5O5/c1-2-35-18(32)36-14-3-5-30(6-4-14)17-15(31(33)34)16(27-10-28-17)29-13-8-11(19(21,22)23)7-12(9-13)20(24,25)26/h7-10,14H,2-6H2,1H3,(H,27,28,29)
InChIKeyMGTIQBBUKOQXKK-UHFFFAOYSA-N
MW523.39 g/mol
LogP5.31
Rot. Bonds6

About [1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate

[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate (PubChem CID 87801667) has the molecular formula C20H19F6N5O5 and a molecular weight of 523.39 g/mol. Its IUPAC name is [1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
PubChem CID87801667
Molecular FormulaC20H19F6N5O5
Molecular Weight523.39 g/mol
Exact Mass523.13
IUPAC Name[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H19F6N5O5/c1-2-35-18(32)36-14-3-5-30(6-4-14)17-15(31(33)34)16(27-10-28-17)29-13-8-11(19(21,22)23)7-12(9-13)20(24,25)26/h7-10,14H,2-6H2,1H3,(H,27,28,29)
InChIKeyMGTIQBBUKOQXKK-UHFFFAOYSA-N
XLogP5.31
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 55.31
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

ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216502
[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69376665
ethyl 1-[6-(3-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216559
ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 58711902
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377486
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23479397
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377157
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205

Frequently Asked Questions

What is the IUPAC name of [1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The IUPAC name of [1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate (CID 87801667) is [1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate.
What is the SMILES notation for [1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The canonical SMILES for [1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate is CCOC(=O)OC1CCN(c2ncnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of [1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The InChIKey is MGTIQBBUKOQXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N5O5/c1-2-35-18(32)36-14-3-5-30(6-4-14)17-15(31(33)34)16(27-10-28-17)29-13-8-11(19(21,22)23)7-12(9-13)20(24,25)26/h7-10,14H,2-6H2,1H3,(H,27,28,29).
What are the key properties of [1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate has a molecular weight of 523.39 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate is sourced from PubChem (CID 87801667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).