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

C25H32N4O5 — CID 77440305

IUPACtert-butyl N-[2-methyl-1-oxo-1-[(2-spiro[2,3-dihydrochromene-4,1'-cyclopropane]-5-yloxypyrimidin-5-yl)amino]butan-2-yl]carbamate
SMILESCCC(C)(NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2cccc3c2C2(CCO3)CC2)nc1
InChIInChI=1S/C25H32N4O5/c1-6-24(5,29-22(31)34-23(2,3)4)20(30)28-16-14-26-21(27-15-16)33-18-9-7-8-17-19(18)25(10-11-25)12-13-32-17/h7-9,14-15H,6,10-13H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyIJHZDDOKOMCOTF-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.71
Rot. Bonds6

About 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

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 (PubChem CID 77440305) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-oxo-1-[(2-spiro[2,3-dihydrochromene-4,1'-cyclopropane]-5-yloxypyrimidin-5-yl)amino]butan-2-yl]carbamate
PubChem CID77440305
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Nametert-butyl N-[2-methyl-1-oxo-1-[(2-spiro[2,3-dihydrochromene-4,1'-cyclopropane]-5-yloxypyrimidin-5-yl)amino]butan-2-yl]carbamate
SMILESCCC(C)(NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2cccc3c2C2(CCO3)CC2)nc1
InChIInChI=1S/C25H32N4O5/c1-6-24(5,29-22(31)34-23(2,3)4)20(30)28-16-14-26-21(27-15-16)33-18-9-7-8-17-19(18)25(10-11-25)12-13-32-17/h7-9,14-15H,6,10-13H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyIJHZDDOKOMCOTF-UHFFFAOYSA-N
XLogP4.71
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(2R)-2-methyl-1-[[6-[(3-methyl-3,4-dihydro-2H-chromen-5-yl)oxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 86698444
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
tert-butyl N-[2-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]carbamate
CID 142869168
tert-butyl N-[2-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]carbamate
CID 123535881
CID 159209061
CID 159209061
tert-butyl N-[4-[[6-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-3-pyridinyl]amino]-4-oxobutyl]carbamate
CID 123811372
N-(2-ethoxypyrimidin-5-yl)-2,2-dimethylpropanamide
CID 122301757
N-(2-phenoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 122302417
tert-butyl N-[6-(dipropylamino)-3-pyridinyl]carbamate
CID 113015728
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
N-tert-butyl-N-[1-[[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 86698428
tert-butyl N-[2-(2,3-dihydro-1-benzofuran-3-ylamino)ethyl]carbamate
CID 115615306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2cccc3c2C2(CCO3)CC2)nc1.
What is the InChIKey of 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?
The InChIKey is IJHZDDOKOMCOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-6-24(5,29-22(31)34-23(2,3)4)20(30)28-16-14-26-21(27-15-16)33-18-9-7-8-17-19(18)25(10-11-25)12-13-32-17/h7-9,14-15H,6,10-13H2,1-5H3,(H,28,30)(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 468.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77440305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).