tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate

C18H22ClN5O4 — CID 171499389

IUPACtert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2nc(N)nc(=O)[nH]2)c1
InChIInChI=1S/C18H22ClN5O4/c1-18(2,3)28-17(26)24-4-5-27-9-13(24)10-6-11(8-12(19)7-10)14-21-15(20)23-16(25)22-14/h6-8,13H,4-5,9H2,1-3H3,(H3,20,21,22,23,25)/t13-/m0/s1
InChIKeyHOTZLUIZTKRGED-ZDUSSCGKSA-N
MW407.86 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate

tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate (PubChem CID 171499389) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate
PubChem CID171499389
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Nametert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2nc(N)nc(=O)[nH]2)c1
InChIInChI=1S/C18H22ClN5O4/c1-18(2,3)28-17(26)24-4-5-27-9-13(24)10-6-11(8-12(19)7-10)14-21-15(20)23-16(25)22-14/h6-8,13H,4-5,9H2,1-3H3,(H3,20,21,22,23,25)/t13-/m0/s1
InChIKeyHOTZLUIZTKRGED-ZDUSSCGKSA-N
XLogP2.38
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-5-chlorophenyl]morpholine-4-carboxylate
CID 171499401
tert-butyl (3R)-3-[3-(6-amino-3,5-dihydro-2H-pyrazin-4-yl)-5-chlorophenyl]morpholine-4-carboxylate
CID 171499225
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
CID 172748859
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CID 167734448
tert-butyl 3-(5-aminopyrimidin-2-yl)morpholine-4-carboxylate
CID 172992700
tert-butyl 3-(6-chloroisoquinolin-8-yl)morpholine-4-carboxylate
CID 164912666
tert-butyl 3-(4-amino-2-pyridinyl)morpholine-4-carboxylate
CID 166160542
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl (3R)-3-(5-amino-2-methoxycarbonyl-4-pyridinyl)morpholine-4-carboxylate
CID 177204743
tert-butyl (3S)-3-(1,2,4-oxadiazol-5-yl)morpholine-4-carboxylate
CID 124709726
tert-butyl (3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine-4-carboxylate
CID 97184598

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate (CID 171499389) is tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2nc(N)nc(=O)[nH]2)c1.
What is the InChIKey of tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate?
The InChIKey is HOTZLUIZTKRGED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22ClN5O4/c1-18(2,3)28-17(26)24-4-5-27-9-13(24)10-6-11(8-12(19)7-10)14-21-15(20)23-16(25)22-14/h6-8,13H,4-5,9H2,1-3H3,(H3,20,21,22,23,25)/t13-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate has a molecular weight of 407.86 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate is sourced from PubChem (CID 171499389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).