tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate

C25H35N5O4 — CID 69371451

IUPACtert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate
SMILESCc1noc2nc(N(CCCNC(=O)OC(C)(C)C)CC(C)C)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C25H35N5O4/c1-17(2)15-29(14-10-13-26-24(32)33-25(4,5)6)23-27-21-20(18(3)28-34-21)22(31)30(23)16-19-11-8-7-9-12-19/h7-9,11-12,17H,10,13-16H2,1-6H3,(H,26,32)
InChIKeyGNBFBROWZKGOLY-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.12
Rot. Bonds9

About tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate

tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate (PubChem CID 69371451) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate
PubChem CID69371451
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Nametert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate
SMILESCc1noc2nc(N(CCCNC(=O)OC(C)(C)C)CC(C)C)n(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C25H35N5O4/c1-17(2)15-29(14-10-13-26-24(32)33-25(4,5)6)23-27-21-20(18(3)28-34-21)22(31)30(23)16-19-11-8-7-9-12-19/h7-9,11-12,17H,10,13-16H2,1-6H3,(H,26,32)
InChIKeyGNBFBROWZKGOLY-UHFFFAOYSA-N
XLogP4.12
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
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-[[1-[5-[(3-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 68820616
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate
CID 68900170
N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide
CID 69219991
tert-butyl N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]carbamate;ethane
CID 142972471
3-aminopropyl-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]carbamic acid
CID 68890484
bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 157280500
tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate
CID 68891934
tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573618
N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide
CID 22222290
1-benzyl-2-[2-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]-6-oxopyrimidine-5-carboxylic acid
CID 21076918
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide
CID 22222357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate (CID 69371451) is tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate is Cc1noc2nc(N(CCCNC(=O)OC(C)(C)C)CC(C)C)n(Cc3ccccc3)c(=O)c12.
What is the InChIKey of tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate?
The InChIKey is GNBFBROWZKGOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-17(2)15-29(14-10-13-26-24(32)33-25(4,5)6)23-27-21-20(18(3)28-34-21)22(31)30(23)16-19-11-8-7-9-12-19/h7-9,11-12,17H,10,13-16H2,1-6H3,(H,26,32).
What are the key properties of tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate?
tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate has a molecular weight of 469.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-(2-methylpropyl)amino]propyl]carbamate is sourced from PubChem (CID 69371451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).