4-(3-bromobutan-2-yl)-6-methylpyrimidine

C9H13BrN2 — CID 63203647

IUPAC4-(3-bromobutan-2-yl)-6-methylpyrimidine
SMILESCc1cc(C(C)C(C)Br)ncn1
InChIInChI=1S/C9H13BrN2/c1-6-4-9(12-5-11-6)7(2)8(3)10/h4-5,7-8H,1-3H3
InChIKeyUPNKFSZYVKZIQM-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.67
Rot. Bonds2

About 4-(3-bromobutan-2-yl)-6-methylpyrimidine

4-(3-bromobutan-2-yl)-6-methylpyrimidine (PubChem CID 63203647) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 4-(3-bromobutan-2-yl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-(3-bromobutan-2-yl)-6-methylpyrimidine
PubChem CID63203647
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name4-(3-bromobutan-2-yl)-6-methylpyrimidine
SMILESCc1cc(C(C)C(C)Br)ncn1
InChIInChI=1S/C9H13BrN2/c1-6-4-9(12-5-11-6)7(2)8(3)10/h4-5,7-8H,1-3H3
InChIKeyUPNKFSZYVKZIQM-UHFFFAOYSA-N
XLogP2.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromobutan-2-yl)-6-methylpyrimidine?
The IUPAC name of 4-(3-bromobutan-2-yl)-6-methylpyrimidine (CID 63203647) is 4-(3-bromobutan-2-yl)-6-methylpyrimidine.
What is the SMILES notation for 4-(3-bromobutan-2-yl)-6-methylpyrimidine?
The canonical SMILES for 4-(3-bromobutan-2-yl)-6-methylpyrimidine is Cc1cc(C(C)C(C)Br)ncn1.
What is the InChIKey of 4-(3-bromobutan-2-yl)-6-methylpyrimidine?
The InChIKey is UPNKFSZYVKZIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-6-4-9(12-5-11-6)7(2)8(3)10/h4-5,7-8H,1-3H3.
What are the key properties of 4-(3-bromobutan-2-yl)-6-methylpyrimidine?
4-(3-bromobutan-2-yl)-6-methylpyrimidine has a molecular weight of 229.12 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromobutan-2-yl)-6-methylpyrimidine is sourced from PubChem (CID 63203647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).