ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

C19H19ClF3N5O4 — CID 23479646

IUPACethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H19ClF3N5O4/c1-2-32-18(29)11-4-3-7-27(9-11)17-15(28(30)31)16(24-10-25-17)26-14-8-12(19(21,22)23)5-6-13(14)20/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,24,25,26)
InChIKeyKGQRBMKCHQRMDJ-UHFFFAOYSA-N
MW473.84 g/mol
LogP4.58
Rot. Bonds6

About ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 23479646) has the molecular formula C19H19ClF3N5O4 and a molecular weight of 473.84 g/mol. Its IUPAC name is ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID23479646
Molecular FormulaC19H19ClF3N5O4
Molecular Weight473.84 g/mol
Exact Mass473.11
IUPAC Nameethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H19ClF3N5O4/c1-2-32-18(29)11-4-3-7-27(9-11)17-15(28(30)31)16(24-10-25-17)26-14-8-12(19(21,22)23)5-6-13(14)20/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,24,25,26)
InChIKeyKGQRBMKCHQRMDJ-UHFFFAOYSA-N
XLogP4.58
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.84
LogP ≤ 54.58
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-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494308
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494409
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413
ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23487299
ethyl 1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494297
ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23480585
ethyl 1-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494405
ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 23494349
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23479619
ethyl 1-[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142235
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
ethyl 1-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23489899

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (CID 23479646) is ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(Nc3cc(C(F)(F)F)ccc3Cl)c2[N+](=O)[O-])C1.
What is the InChIKey of ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is KGQRBMKCHQRMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5O4/c1-2-32-18(29)11-4-3-7-27(9-11)17-15(28(30)31)16(24-10-25-17)26-14-8-12(19(21,22)23)5-6-13(14)20/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,24,25,26).
What are the key properties of ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 473.84 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 23479646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).