tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate

C11H20N4O3 — CID 123461858

IUPACtert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1=NCC(=O)CN1
InChIInChI=1S/C11H20N4O3/c1-11(2,3)18-10(17)13-5-4-12-9-14-6-8(16)7-15-9/h4-7H2,1-3H3,(H,13,17)(H2,12,14,15)
InChIKeyMLYJLGVJNJLTCK-UHFFFAOYSA-N
MW256.31 g/mol
LogP-0.37
Rot. Bonds3

About tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate (PubChem CID 123461858) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate
PubChem CID123461858
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Nametert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1=NCC(=O)CN1
InChIInChI=1S/C11H20N4O3/c1-11(2,3)18-10(17)13-5-4-12-9-14-6-8(16)7-15-9/h4-7H2,1-3H3,(H,13,17)(H2,12,14,15)
InChIKeyMLYJLGVJNJLTCK-UHFFFAOYSA-N
XLogP-0.37
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate (CID 123461858) is tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC1=NCC(=O)CN1.
What is the InChIKey of tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate?
The InChIKey is MLYJLGVJNJLTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-11(2,3)18-10(17)13-5-4-12-9-14-6-8(16)7-15-9/h4-7H2,1-3H3,(H,13,17)(H2,12,14,15).
What are the key properties of tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate has a molecular weight of 256.31 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-oxo-4,6-dihydro-1H-pyrimidin-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 123461858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).