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

C23H27BrClN5O6 — CID 164545499

IUPACtert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(Br)c(OCc3c(Cl)ncnc3N3CCOCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H27BrClN5O6/c1-23(2,3)36-22(31)29-10-15(11-29)14-8-17(24)19(18(9-14)30(32)33)35-12-16-20(25)26-13-27-21(16)28-4-6-34-7-5-28/h8-9,13,15H,4-7,10-12H2,1-3H3
InChIKeyCWGGNHAVWMWVEI-UHFFFAOYSA-N
MW584.86 g/mol
LogP4.55
Rot. Bonds6

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

tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate (PubChem CID 164545499) has the molecular formula C23H27BrClN5O6 and a molecular weight of 584.86 g/mol. Its IUPAC name is tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate
PubChem CID164545499
Molecular FormulaC23H27BrClN5O6
Molecular Weight584.86 g/mol
Exact Mass583.08
IUPAC Nametert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(Br)c(OCc3c(Cl)ncnc3N3CCOCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H27BrClN5O6/c1-23(2,3)36-22(31)29-10-15(11-29)14-8-17(24)19(18(9-14)30(32)33)35-12-16-20(25)26-13-27-21(16)28-4-6-34-7-5-28/h8-9,13,15H,4-7,10-12H2,1-3H3
InChIKeyCWGGNHAVWMWVEI-UHFFFAOYSA-N
XLogP4.55
TPSA120.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.86
LogP ≤ 54.55
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

tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate
CID 164545715
tert-butyl 3-[3-amino-4-[[2-chloro-4-(oxan-4-yl)-3-pyridinyl]methoxy]-5-methylphenyl]azetidine-1-carboxylate
CID 165115248
tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
CID 21477639
tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate
CID 167142011
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
CID 146035506
tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
CID 164545695
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599627
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate
CID 176900217
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 167141580

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate (CID 164545499) is tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(Br)c(OCc3c(Cl)ncnc3N3CCOCC3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate?
The InChIKey is CWGGNHAVWMWVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN5O6/c1-23(2,3)36-22(31)29-10-15(11-29)14-8-17(24)19(18(9-14)30(32)33)35-12-16-20(25)26-13-27-21(16)28-4-6-34-7-5-28/h8-9,13,15H,4-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate?
tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate has a molecular weight of 584.86 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate is sourced from PubChem (CID 164545499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).