2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine

C9H10N2OS — CID 12578988

IUPAC2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine
SMILESC=C(OC)C(=C)Sc1ncccn1
InChIInChI=1S/C9H10N2OS/c1-7(12-3)8(2)13-9-10-5-4-6-11-9/h4-6H,1-2H2,3H3
InChIKeyWOLQUDOZWGNJLS-UHFFFAOYSA-N
MW194.26 g/mol
LogP2.24
Rot. Bonds4

About 2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine

2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine (PubChem CID 12578988) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine
PubChem CID12578988
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine
SMILESC=C(OC)C(=C)Sc1ncccn1
InChIInChI=1S/C9H10N2OS/c1-7(12-3)8(2)13-9-10-5-4-6-11-9/h4-6H,1-2H2,3H3
InChIKeyWOLQUDOZWGNJLS-UHFFFAOYSA-N
XLogP2.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine 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 2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine?
The IUPAC name of 2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine (CID 12578988) is 2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine.
What is the SMILES notation for 2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine?
The canonical SMILES for 2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine is C=C(OC)C(=C)Sc1ncccn1.
What is the InChIKey of 2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine?
The InChIKey is WOLQUDOZWGNJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c1-7(12-3)8(2)13-9-10-5-4-6-11-9/h4-6H,1-2H2,3H3.
What are the key properties of 2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine?
2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine has a molecular weight of 194.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybuta-1,3-dien-2-ylsulfanyl)pyrimidine is sourced from PubChem (CID 12578988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).