propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one

C11H16N2O3 — CID 171501049

IUPACpropan-2-yl formate;1-pyrimidin-2-ylpropan-2-one
SMILESCC(=O)Cc1ncccn1.CC(C)OC=O
InChIInChI=1S/C7H8N2O.C4H8O2/c1-6(10)5-7-8-3-2-4-9-7;1-4(2)6-3-5/h2-4H,5H2,1H3;3-4H,1-2H3
InChIKeySOLVNFJXSJVXLI-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.18
Rot. Bonds4

About propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one

propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one (PubChem CID 171501049) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one.

Molecular Properties

Compound Namepropan-2-yl formate;1-pyrimidin-2-ylpropan-2-one
PubChem CID171501049
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namepropan-2-yl formate;1-pyrimidin-2-ylpropan-2-one
SMILESCC(=O)Cc1ncccn1.CC(C)OC=O
InChIInChI=1S/C7H8N2O.C4H8O2/c1-6(10)5-7-8-3-2-4-9-7;1-4(2)6-3-5/h2-4H,5H2,1H3;3-4H,1-2H3
InChIKeySOLVNFJXSJVXLI-UHFFFAOYSA-N
XLogP1.18
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

2-pyrimidin-2-ylethyl formate
CID 173035298
N-methylidene-2-pyrimidin-2-ylacetamide
CID 123637455
2-(2-methylprop-2-enoxy)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 114467087
propan-2-yl N-methyl-N-(pyrimidin-2-ylmethyl)carbamate
CID 177326284
methyl 3-amino-2-methyl-4-pyrimidin-2-ylbutanoate
CID 171618148
3-hydroxy-4-pyrimidin-2-ylbutan-2-one
CID 137472987
1-(5-tert-butylpyrimidin-2-yl)propan-2-one
CID 165372273
N-methyl-1-pyrimidin-2-ylpropan-2-imine
CID 123914844
1-(2-propan-2-yloxypyrimidin-4-yl)propan-2-one
CID 83878775
1-(2-ethoxy-3-pyridinyl)propan-2-one
CID 83875082
methyl 2-(pyrimidin-2-ylmethylamino)propanoate
CID 62699544
1-(4-propylpyrimidin-2-yl)propan-2-one
CID 116901542

Frequently Asked Questions

What is the IUPAC name of propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one?
The IUPAC name of propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one (CID 171501049) is propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one.
What is the SMILES notation for propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one?
The canonical SMILES for propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one is CC(=O)Cc1ncccn1.CC(C)OC=O.
What is the InChIKey of propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one?
The InChIKey is SOLVNFJXSJVXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.C4H8O2/c1-6(10)5-7-8-3-2-4-9-7;1-4(2)6-3-5/h2-4H,5H2,1H3;3-4H,1-2H3.
What are the key properties of propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one?
propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one has a molecular weight of 224.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl formate;1-pyrimidin-2-ylpropan-2-one is sourced from PubChem (CID 171501049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).