tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate

C22H28N6O3 — CID 131723670

IUPACtert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(-c2ccc(C#N)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C22H28N6O3/c1-22(2,3)31-21(29)25-9-8-24-20-26-18(17-6-4-16(15-23)5-7-17)14-19(27-20)28-10-12-30-13-11-28/h4-7,14H,8-13H2,1-3H3,(H,25,29)(H,24,26,27)
InChIKeyLURZRIZIXBHXOX-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate (PubChem CID 131723670) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate
PubChem CID131723670
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Nametert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(-c2ccc(C#N)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C22H28N6O3/c1-22(2,3)31-21(29)25-9-8-24-20-26-18(17-6-4-16(15-23)5-7-17)14-19(27-20)28-10-12-30-13-11-28/h4-7,14H,8-13H2,1-3H3,(H,25,29)(H,24,26,27)
InChIKeyLURZRIZIXBHXOX-UHFFFAOYSA-N
XLogP2.79
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(2-morpholin-4-yl-4-pyridinyl)methylamino]-3-oxopropyl]carbamate
CID 32586659
4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-6-phenylpyrimidin-2-amine
CID 112935363
2-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]propanamide
CID 121075210
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate
CID 156891578
tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 146512261
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 70702870
tert-butyl N-[(6-morpholin-4-yl-3-pyridinyl)methyl]carbamate
CID 63787976
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 122295200
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]naphthalene-2-carboxamide
CID 121075246
4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid
CID 166871649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate (CID 131723670) is tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1nc(-c2ccc(C#N)cc2)cc(N2CCOCC2)n1.
What is the InChIKey of tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate?
The InChIKey is LURZRIZIXBHXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-22(2,3)31-21(29)25-9-8-24-20-26-18(17-6-4-16(15-23)5-7-17)14-19(27-20)28-10-12-30-13-11-28/h4-7,14H,8-13H2,1-3H3,(H,25,29)(H,24,26,27).
What are the key properties of tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate has a molecular weight of 424.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 131723670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).