2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde

C9H12N2OS — CID 65133714

IUPAC2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde
SMILESCC(C)SCc1ncc(C=O)cn1
InChIInChI=1S/C9H12N2OS/c1-7(2)13-6-9-10-3-8(5-12)4-11-9/h3-5,7H,6H2,1-2H3
InChIKeyZYSIKDMHBNMNJY-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.93
Rot. Bonds4

About 2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde

2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde (PubChem CID 65133714) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde
PubChem CID65133714
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde
SMILESCC(C)SCc1ncc(C=O)cn1
InChIInChI=1S/C9H12N2OS/c1-7(2)13-6-9-10-3-8(5-12)4-11-9/h3-5,7H,6H2,1-2H3
InChIKeyZYSIKDMHBNMNJY-UHFFFAOYSA-N
XLogP1.93
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde (CID 65133714) is 2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde is CC(C)SCc1ncc(C=O)cn1.
What is the InChIKey of 2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde?
The InChIKey is ZYSIKDMHBNMNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-7(2)13-6-9-10-3-8(5-12)4-11-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde?
2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde has a molecular weight of 196.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfanylmethyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 65133714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).