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

C21H29ClN6O4 — CID 171499401

IUPACtert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-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(NCCCO)n2)c1
InChIInChI=1S/C21H29ClN6O4/c1-21(2,3)32-20(30)28-6-8-31-12-16(28)13-9-14(11-15(22)10-13)17-25-18(23)27-19(26-17)24-5-4-7-29/h9-11,16,29H,4-8,12H2,1-3H3,(H3,23,24,25,26,27)/t16-/m0/s1
InChIKeyNDTSVEPGEXVLRT-INIZCTEOSA-N
MW464.95 g/mol
LogP2.88
Rot. Bonds6

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

tert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-5-chlorophenyl]morpholine-4-carboxylate (PubChem CID 171499401) has the molecular formula C21H29ClN6O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-5-chlorophenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-5-chlorophenyl]morpholine-4-carboxylate
PubChem CID171499401
Molecular FormulaC21H29ClN6O4
Molecular Weight464.95 g/mol
Exact Mass464.19
IUPAC Nametert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-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(NCCCO)n2)c1
InChIInChI=1S/C21H29ClN6O4/c1-21(2,3)32-20(30)28-6-8-31-12-16(28)13-9-14(11-15(22)10-13)17-25-18(23)27-19(26-17)24-5-4-7-29/h9-11,16,29H,4-8,12H2,1-3H3,(H3,23,24,25,26,27)/t16-/m0/s1
InChIKeyNDTSVEPGEXVLRT-INIZCTEOSA-N
XLogP2.88
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-5-chlorophenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-5-chlorophenyl]morpholine-4-carboxylate (CID 171499401) is tert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-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-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-5-chlorophenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-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(NCCCO)n2)c1.
What is the InChIKey of tert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-5-chlorophenyl]morpholine-4-carboxylate?
The InChIKey is NDTSVEPGEXVLRT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29ClN6O4/c1-21(2,3)32-20(30)28-6-8-31-12-16(28)13-9-14(11-15(22)10-13)17-25-18(23)27-19(26-17)24-5-4-7-29/h9-11,16,29H,4-8,12H2,1-3H3,(H3,23,24,25,26,27)/t16-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-5-chlorophenyl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-5-chlorophenyl]morpholine-4-carboxylate has a molecular weight of 464.95 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-5-chlorophenyl]morpholine-4-carboxylate is sourced from PubChem (CID 171499401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).