2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde

C11H16N2O — CID 87289398

IUPAC2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde
SMILESCC(C)(C)Cc1cc(CC=O)ncn1
InChIInChI=1S/C11H16N2O/c1-11(2,3)7-10-6-9(4-5-14)12-8-13-10/h5-6,8H,4,7H2,1-3H3
InChIKeyFMEUWPUIHGKACI-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.81
Rot. Bonds3

About 2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde

2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde (PubChem CID 87289398) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde
PubChem CID87289398
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde
SMILESCC(C)(C)Cc1cc(CC=O)ncn1
InChIInChI=1S/C11H16N2O/c1-11(2,3)7-10-6-9(4-5-14)12-8-13-10/h5-6,8H,4,7H2,1-3H3
InChIKeyFMEUWPUIHGKACI-UHFFFAOYSA-N
XLogP1.81
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde?
The IUPAC name of 2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde (CID 87289398) is 2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde is CC(C)(C)Cc1cc(CC=O)ncn1.
What is the InChIKey of 2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde?
The InChIKey is FMEUWPUIHGKACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-11(2,3)7-10-6-9(4-5-14)12-8-13-10/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde?
2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde has a molecular weight of 192.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-dimethylpropyl)pyrimidin-4-yl]acetaldehyde is sourced from PubChem (CID 87289398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).