tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate

C16H25ClN6O3 — CID 86632672

IUPACtert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nc(Cl)nc(N3CCOCC3)c2N)C1
InChIInChI=1S/C16H25ClN6O3/c1-16(2,3)26-15(24)23-8-10(9-23)19-12-11(18)13(21-14(17)20-12)22-4-6-25-7-5-22/h10H,4-9,18H2,1-3H3,(H,19,20,21)
InChIKeyWSNPZHJHXMYCED-UHFFFAOYSA-N
MW384.87 g/mol
LogP1.58
Rot. Bonds3

About tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate (PubChem CID 86632672) has the molecular formula C16H25ClN6O3 and a molecular weight of 384.87 g/mol. Its IUPAC name is tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
PubChem CID86632672
Molecular FormulaC16H25ClN6O3
Molecular Weight384.87 g/mol
Exact Mass384.17
IUPAC Nametert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nc(Cl)nc(N3CCOCC3)c2N)C1
InChIInChI=1S/C16H25ClN6O3/c1-16(2,3)26-15(24)23-8-10(9-23)19-12-11(18)13(21-14(17)20-12)22-4-6-25-7-5-22/h10H,4-9,18H2,1-3H3,(H,19,20,21)
InChIKeyWSNPZHJHXMYCED-UHFFFAOYSA-N
XLogP1.58
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 90409880
tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate
CID 57494058
tert-butyl 3-(morpholine-4-carbonylamino)azetidine-1-carboxylate
CID 171991186
tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate
CID 59605825
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 2-hydrazinyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 155343000
tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 87210983
tert-butyl 7-chloro-8-morpholin-4-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
CID 67279788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate (CID 86632672) is tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2nc(Cl)nc(N3CCOCC3)c2N)C1.
What is the InChIKey of tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
The InChIKey is WSNPZHJHXMYCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN6O3/c1-16(2,3)26-15(24)23-8-10(9-23)19-12-11(18)13(21-14(17)20-12)22-4-6-25-7-5-22/h10H,4-9,18H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate has a molecular weight of 384.87 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 86632672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).