tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate

C12H17N3O3 — CID 169466945

IUPACtert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)14-6-4-5-9-7-13-8-15-10(9)16/h4-5,7-8H,6H2,1-3H3,(H,14,17)(H,13,15,16)
InChIKeyCJMOEECWHOLNDW-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.31
Rot. Bonds3

About tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate (PubChem CID 169466945) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate
PubChem CID169466945
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)14-6-4-5-9-7-13-8-15-10(9)16/h4-5,7-8H,6H2,1-3H3,(H,14,17)(H,13,15,16)
InChIKeyCJMOEECWHOLNDW-UHFFFAOYSA-N
XLogP1.31
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate (CID 169466945) is tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cnc[nH]c1=O.
What is the InChIKey of tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate?
The InChIKey is CJMOEECWHOLNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)14-6-4-5-9-7-13-8-15-10(9)16/h4-5,7-8H,6H2,1-3H3,(H,14,17)(H,13,15,16).
What are the key properties of tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate has a molecular weight of 251.29 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169466945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).