2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal

C12H16N4O — CID 89012238

IUPAC2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal
SMILESCc1cc(C(C)(C)C=O)nc(N2C=NCC2)n1
InChIInChI=1S/C12H16N4O/c1-9-6-10(12(2,3)7-17)15-11(14-9)16-5-4-13-8-16/h6-8H,4-5H2,1-3H3
InChIKeyMTXZCQVRLFJAQU-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.11
Rot. Bonds3

About 2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal

2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal (PubChem CID 89012238) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal
PubChem CID89012238
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal
SMILESCc1cc(C(C)(C)C=O)nc(N2C=NCC2)n1
InChIInChI=1S/C12H16N4O/c1-9-6-10(12(2,3)7-17)15-11(14-9)16-5-4-13-8-16/h6-8H,4-5H2,1-3H3
InChIKeyMTXZCQVRLFJAQU-UHFFFAOYSA-N
XLogP1.11
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal?
The IUPAC name of 2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal (CID 89012238) is 2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal.
What is the SMILES notation for 2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal?
The canonical SMILES for 2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal is Cc1cc(C(C)(C)C=O)nc(N2C=NCC2)n1.
What is the InChIKey of 2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal?
The InChIKey is MTXZCQVRLFJAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-9-6-10(12(2,3)7-17)15-11(14-9)16-5-4-13-8-16/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal?
2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal has a molecular weight of 232.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-dihydroimidazol-1-yl)-6-methylpyrimidin-4-yl]-2-methylpropanal is sourced from PubChem (CID 89012238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).