ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate

C19H22FN5O5 — CID 69377157

IUPACethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(N(C)c3ccccc3F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22FN5O5/c1-3-29-19(26)30-13-8-10-24(11-9-13)18-16(25(27)28)17(21-12-22-18)23(2)15-7-5-4-6-14(15)20/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyZVKSRERPWNCCLU-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.43
Rot. Bonds6

About ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate

ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate (PubChem CID 69377157) has the molecular formula C19H22FN5O5 and a molecular weight of 419.41 g/mol. Its IUPAC name is ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
PubChem CID69377157
Molecular FormulaC19H22FN5O5
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Nameethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(N(C)c3ccccc3F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22FN5O5/c1-3-29-19(26)30-13-8-10-24(11-9-13)18-16(25(27)28)17(21-12-22-18)23(2)15-7-5-4-6-14(15)20/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyZVKSRERPWNCCLU-UHFFFAOYSA-N
XLogP3.43
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
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

[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69377409
[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69376665
ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377486
[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 87801667
ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69376878
ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 91336843
ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 67117437
ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23478357
ethyl 1-[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23493102
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine
CID 23489359
methyl 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22527757

Frequently Asked Questions

What is the IUPAC name of ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate?
The IUPAC name of ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate (CID 69377157) is ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate.
What is the SMILES notation for ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate?
The canonical SMILES for ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate is CCOC(=O)OC1CCN(c2ncnc(N(C)c3ccccc3F)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate?
The InChIKey is ZVKSRERPWNCCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O5/c1-3-29-19(26)30-13-8-10-24(11-9-13)18-16(25(27)28)17(21-12-22-18)23(2)15-7-5-4-6-14(15)20/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate?
ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate has a molecular weight of 419.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate is sourced from PubChem (CID 69377157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).