tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate

C24H32N4O5 — CID 86698457

IUPACtert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2ccc(C)c3c2C(C)(C)CO3)nc1
InChIInChI=1S/C24H32N4O5/c1-8-16(28-22(30)33-23(3,4)5)20(29)27-15-11-25-21(26-12-15)32-17-10-9-14(2)19-18(17)24(6,7)13-31-19/h9-12,16H,8,13H2,1-7H3,(H,27,29)(H,28,30)/t16-/m1/s1
InChIKeyUXQXMXIYKBDHGZ-MRXNPFEDSA-N
MW456.54 g/mol
LogP4.49
Rot. Bonds6

About tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate (PubChem CID 86698457) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate
PubChem CID86698457
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2ccc(C)c3c2C(C)(C)CO3)nc1
InChIInChI=1S/C24H32N4O5/c1-8-16(28-22(30)33-23(3,4)5)20(29)27-15-11-25-21(26-12-15)32-17-10-9-14(2)19-18(17)24(6,7)13-31-19/h9-12,16H,8,13H2,1-7H3,(H,27,29)(H,28,30)/t16-/m1/s1
InChIKeyUXQXMXIYKBDHGZ-MRXNPFEDSA-N
XLogP4.49
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

CID 159209061
CID 159209061
tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
CID 70975813
tert-butyl N-[(2R)-1-oxo-1-[(2-spiro[1H-2-benzofuran-3,1'-cyclobutane]-5-yloxypyrimidin-5-yl)amino]butan-2-yl]carbamate
CID 71113062
tert-butyl N-[(2R)-1-[[5-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 146265174
phenyl N-[6-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]carbamate
CID 118028968
tert-butyl N-[(2S)-1-[[N-[(E)-2-amino-2-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxyethenyl]-C-propylcarbonimidoyl]amino]-1-oxobutan-2-yl]carbamate
CID 163617794
tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate
CID 123811372
tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate
CID 123535881
tert-butyl N-[(2R)-1-[(1-methyl-8,14-dioxa-3,6-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaen-4-yl)amino]-1-oxobutan-2-yl]carbamate
CID 146564040
2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123934572
tert-butyl N-[2-methyl-1-oxo-1-[(2-spiro[2,3-dihydrochromene-4,1'-cyclopropane]-5-yloxypyrimidin-5-yl)amino]butan-2-yl]carbamate
CID 77440305
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate (CID 86698457) is tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2ccc(C)c3c2C(C)(C)CO3)nc1.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate?
The InChIKey is UXQXMXIYKBDHGZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-8-16(28-22(30)33-23(3,4)5)20(29)27-15-11-25-21(26-12-15)32-17-10-9-14(2)19-18(17)24(6,7)13-31-19/h9-12,16H,8,13H2,1-7H3,(H,27,29)(H,28,30)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate has a molecular weight of 456.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-1-[[2-[(3,3,7-trimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 86698457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).