4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine

C9H10N2O — CID 122241958

IUPAC4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine
SMILESCOCC#Cc1cc(C)ncn1
InChIInChI=1S/C9H10N2O/c1-8-6-9(11-7-10-8)4-3-5-12-2/h6-7H,5H2,1-2H3
InChIKeyZHLVUUIEUZDLMT-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.78
Rot. Bonds1

About 4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine

4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine (PubChem CID 122241958) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine
PubChem CID122241958
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine
SMILESCOCC#Cc1cc(C)ncn1
InChIInChI=1S/C9H10N2O/c1-8-6-9(11-7-10-8)4-3-5-12-2/h6-7H,5H2,1-2H3
InChIKeyZHLVUUIEUZDLMT-UHFFFAOYSA-N
XLogP0.78
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine?
The IUPAC name of 4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine (CID 122241958) is 4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine.
What is the SMILES notation for 4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine?
The canonical SMILES for 4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine is COCC#Cc1cc(C)ncn1.
What is the InChIKey of 4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine?
The InChIKey is ZHLVUUIEUZDLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-8-6-9(11-7-10-8)4-3-5-12-2/h6-7H,5H2,1-2H3.
What are the key properties of 4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine?
4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine has a molecular weight of 162.19 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyprop-1-ynyl)-6-methylpyrimidine is sourced from PubChem (CID 122241958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).