4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C38H42F4N8O9 — CID 87802074

IUPAC4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCCC1CCN(c2ncnc(Oc3ccc(F)cc3F)c2[N+](=O)[O-])CC1.CCOC(=O)C1CCN(c2ncnc(OCc3cccc(OC(F)F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22F2N4O6.C18H20F2N4O3/c1-2-30-19(27)14-6-8-25(9-7-14)17-16(26(28)29)18(24-12-23-17)31-11-13-4-3-5-15(10-13)32-20(21)22;1-2-3-12-6-8-23(9-7-12)17-16(24(25)26)18(22-11-21-17)27-15-5-4-13(19)10-14(15)20/h3-5,10,12,14,20H,2,6-9,11H2,1H3;4-5,10-12H,2-3,6-9H2,1H3
InChIKeyZXAWVURRKDDWEV-UHFFFAOYSA-N
MW830.79 g/mol
LogP7.82
Rot. Bonds15

About 4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 87802074) has the molecular formula C38H42F4N8O9 and a molecular weight of 830.79 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID87802074
Molecular FormulaC38H42F4N8O9
Molecular Weight830.79 g/mol
Exact Mass830.30
IUPAC Name4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCCC1CCN(c2ncnc(Oc3ccc(F)cc3F)c2[N+](=O)[O-])CC1.CCOC(=O)C1CCN(c2ncnc(OCc3cccc(OC(F)F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22F2N4O6.C18H20F2N4O3/c1-2-30-19(27)14-6-8-25(9-7-14)17-16(26(28)29)18(24-12-23-17)31-11-13-4-3-5-15(10-13)32-20(21)22;1-2-3-12-6-8-23(9-7-12)17-16(24(25)26)18(22-11-21-17)27-15-5-4-13(19)10-14(15)20/h3-5,10,12,14,20H,2,6-9,11H2,1H3;4-5,10-12H,2-3,6-9H2,1H3
InChIKeyZXAWVURRKDDWEV-UHFFFAOYSA-N
XLogP7.82
TPSA198.31 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.79
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

4-(3-methoxyphenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine
CID 141107639
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494221
1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107691
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222
ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 3332009
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
ethyl 1-[6-(6-chloro-3-phenylpyridazin-4-yl)oxy-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 6413176
ethyl 1-[6-[4-(2,5-dioxoimidazolidin-4-yl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 10322477
ethyl 1-[5-nitro-6-(2-oxochromen-6-yl)oxypyrimidin-4-yl]piperidine-4-carboxylate
CID 58216396
ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358
4-[3-ethoxy-2-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]benzaldehyde
CID 87812926
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of 4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 87802074) is 4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for 4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCCC1CCN(c2ncnc(Oc3ccc(F)cc3F)c2[N+](=O)[O-])CC1.CCOC(=O)C1CCN(c2ncnc(OCc3cccc(OC(F)F)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is ZXAWVURRKDDWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O6.C18H20F2N4O3/c1-2-30-19(27)14-6-8-25(9-7-14)17-16(26(28)29)18(24-12-23-17)31-11-13-4-3-5-15(10-13)32-20(21)22;1-2-3-12-6-8-23(9-7-12)17-16(24(25)26)18(22-11-21-17)27-15-5-4-13(19)10-14(15)20/h3-5,10,12,14,20H,2,6-9,11H2,1H3;4-5,10-12H,2-3,6-9H2,1H3.
What are the key properties of 4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 830.79 g/mol, XLogP of 7.82, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 87802074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).