tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate

C14H24N4O3 — CID 136977503

IUPACtert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
SMILESCCc1nc(NCCCNC(=O)OC(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C14H24N4O3/c1-5-10-17-11(9-12(19)18-10)15-7-6-8-16-13(20)21-14(2,3)4/h9H,5-8H2,1-4H3,(H,16,20)(H2,15,17,18,19)
InChIKeyINQGLAZMZNZVBJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.66
Rot. Bonds6

About tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate

tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 136977503) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
PubChem CID136977503
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Nametert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
SMILESCCc1nc(NCCCNC(=O)OC(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C14H24N4O3/c1-5-10-17-11(9-12(19)18-10)15-7-6-8-16-13(20)21-14(2,3)4/h9H,5-8H2,1-4H3,(H,16,20)(H2,15,17,18,19)
InChIKeyINQGLAZMZNZVBJ-UHFFFAOYSA-N
XLogP1.66
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate (CID 136977503) is tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate is CCc1nc(NCCCNC(=O)OC(C)(C)C)cc(=O)[nH]1.
What is the InChIKey of tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is INQGLAZMZNZVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-5-10-17-11(9-12(19)18-10)15-7-6-8-16-13(20)21-14(2,3)4/h9H,5-8H2,1-4H3,(H,16,20)(H2,15,17,18,19).
What are the key properties of tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 296.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 136977503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).