tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate

C19H29ClN4O3 — CID 121428561

IUPACtert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate
SMILESC[C@H]1COCCN1c1nc(Cl)cc(C2(N(C)C(=O)OC(C)(C)C)CCC2)n1
InChIInChI=1S/C19H29ClN4O3/c1-13-12-26-10-9-24(13)16-21-14(11-15(20)22-16)19(7-6-8-19)23(5)17(25)27-18(2,3)4/h11,13H,6-10,12H2,1-5H3/t13-/m0/s1
InChIKeyRRAXYFRYLVFKRX-ZDUSSCGKSA-N
MW396.92 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate

tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate (PubChem CID 121428561) has the molecular formula C19H29ClN4O3 and a molecular weight of 396.92 g/mol. Its IUPAC name is tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate
PubChem CID121428561
Molecular FormulaC19H29ClN4O3
Molecular Weight396.92 g/mol
Exact Mass396.19
IUPAC Nametert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate
SMILESC[C@H]1COCCN1c1nc(Cl)cc(C2(N(C)C(=O)OC(C)(C)C)CCC2)n1
InChIInChI=1S/C19H29ClN4O3/c1-13-12-26-10-9-24(13)16-21-14(11-15(20)22-16)19(7-6-8-19)23(5)17(25)27-18(2,3)4/h11,13H,6-10,12H2,1-5H3/t13-/m0/s1
InChIKeyRRAXYFRYLVFKRX-ZDUSSCGKSA-N
XLogP3.60
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate with MolForge

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Related Compounds

4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
N-[3-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxycyclobutyl]-N-methylacetamide
CID 118638321
tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 178009170
4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999
tert-butyl N-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]-N-methylcarbamate
CID 123133321
[(1S)-1-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-tert-butylcyclobutyl]-methylcarbamic acid
CID 150824047
2-[4-chloro-6-(3-methylmorpholin-4-yl)-2-pyridinyl]propan-2-ol
CID 166983217
1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68955763
[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
CID 174603748
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
(3R)-3-methyl-4-[4-methyl-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155439964
(3R)-3-methyl-4-[4-methyl-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155440037

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate (CID 121428561) is tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate is C[C@H]1COCCN1c1nc(Cl)cc(C2(N(C)C(=O)OC(C)(C)C)CCC2)n1.
What is the InChIKey of tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate?
The InChIKey is RRAXYFRYLVFKRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H29ClN4O3/c1-13-12-26-10-9-24(13)16-21-14(11-15(20)22-16)19(7-6-8-19)23(5)17(25)27-18(2,3)4/h11,13H,6-10,12H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate?
tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate has a molecular weight of 396.92 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclobutyl]-N-methylcarbamate is sourced from PubChem (CID 121428561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).