5-(3-methoxyprop-1-ynyl)pyrimidine

C8H8N2O — CID 122241960

IUPAC5-(3-methoxyprop-1-ynyl)pyrimidine
SMILESCOCC#Cc1cncnc1
InChIInChI=1S/C8H8N2O/c1-11-4-2-3-8-5-9-7-10-6-8/h5-7H,4H2,1H3
InChIKeyITRRUHNPBYRQDN-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.47
Rot. Bonds1

About 5-(3-methoxyprop-1-ynyl)pyrimidine

5-(3-methoxyprop-1-ynyl)pyrimidine (PubChem CID 122241960) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 5-(3-methoxyprop-1-ynyl)pyrimidine.

Molecular Properties

Compound Name5-(3-methoxyprop-1-ynyl)pyrimidine
PubChem CID122241960
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name5-(3-methoxyprop-1-ynyl)pyrimidine
SMILESCOCC#Cc1cncnc1
InChIInChI=1S/C8H8N2O/c1-11-4-2-3-8-5-9-7-10-6-8/h5-7H,4H2,1H3
InChIKeyITRRUHNPBYRQDN-UHFFFAOYSA-N
XLogP0.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3-methoxyprop-1-ynyl)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 5-(3-methoxyprop-1-ynyl)pyrimidine?
The IUPAC name of 5-(3-methoxyprop-1-ynyl)pyrimidine (CID 122241960) is 5-(3-methoxyprop-1-ynyl)pyrimidine.
What is the SMILES notation for 5-(3-methoxyprop-1-ynyl)pyrimidine?
The canonical SMILES for 5-(3-methoxyprop-1-ynyl)pyrimidine is COCC#Cc1cncnc1.
What is the InChIKey of 5-(3-methoxyprop-1-ynyl)pyrimidine?
The InChIKey is ITRRUHNPBYRQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-11-4-2-3-8-5-9-7-10-6-8/h5-7H,4H2,1H3.
What are the key properties of 5-(3-methoxyprop-1-ynyl)pyrimidine?
5-(3-methoxyprop-1-ynyl)pyrimidine has a molecular weight of 148.16 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyprop-1-ynyl)pyrimidine is sourced from PubChem (CID 122241960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).