tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate

C25H31ClFN5O6 — CID 164545323

IUPACtert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)c(OCc3c(Cl)ncnc3N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H31ClFN5O6/c1-25(2,3)38-24(33)31-6-4-16(5-7-31)17-12-19(27)21(20(13-17)32(34)35)37-14-18-22(26)28-15-29-23(18)30-8-10-36-11-9-30/h12-13,15-16H,4-11,14H2,1-3H3
InChIKeyHSRNHQWOQFINOW-UHFFFAOYSA-N
MW552.00 g/mol
LogP4.71
Rot. Bonds6

About tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate (PubChem CID 164545323) has the molecular formula C25H31ClFN5O6 and a molecular weight of 552.00 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate
PubChem CID164545323
Molecular FormulaC25H31ClFN5O6
Molecular Weight552.00 g/mol
Exact Mass551.19
IUPAC Nametert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)c(OCc3c(Cl)ncnc3N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H31ClFN5O6/c1-25(2,3)38-24(33)31-6-4-16(5-7-31)17-12-19(27)21(20(13-17)32(34)35)37-14-18-22(26)28-15-29-23(18)30-8-10-36-11-9-30/h12-13,15-16H,4-11,14H2,1-3H3
InChIKeyHSRNHQWOQFINOW-UHFFFAOYSA-N
XLogP4.71
TPSA120.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.00
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate (CID 164545323) is tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(F)c(OCc3c(Cl)ncnc3N3CCOCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate?
The InChIKey is HSRNHQWOQFINOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O6/c1-25(2,3)38-24(33)31-6-4-16(5-7-31)17-12-19(27)21(20(13-17)32(34)35)37-14-18-22(26)28-15-29-23(18)30-8-10-36-11-9-30/h12-13,15-16H,4-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate has a molecular weight of 552.00 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-3-fluoro-5-nitrophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 164545323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).