2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine

C9H12ClIN2 — CID 66294575

IUPAC2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine
SMILESCc1nc(C(C)(C)C)nc(Cl)c1I
InChIInChI=1S/C9H12ClIN2/c1-5-6(11)7(10)13-8(12-5)9(2,3)4/h1-4H3
InChIKeyXBDOTZZGSAMJRE-UHFFFAOYSA-N
MW310.57 g/mol
LogP3.34
Rot. Bonds

About 2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine

2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine (PubChem CID 66294575) has the molecular formula C9H12ClIN2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine
PubChem CID66294575
Molecular FormulaC9H12ClIN2
Molecular Weight310.57 g/mol
Exact Mass309.97
IUPAC Name2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine
SMILESCc1nc(C(C)(C)C)nc(Cl)c1I
InChIInChI=1S/C9H12ClIN2/c1-5-6(11)7(10)13-8(12-5)9(2,3)4/h1-4H3
InChIKeyXBDOTZZGSAMJRE-UHFFFAOYSA-N
XLogP3.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.57
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine (CID 66294575) is 2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine is Cc1nc(C(C)(C)C)nc(Cl)c1I.
What is the InChIKey of 2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine?
The InChIKey is XBDOTZZGSAMJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2/c1-5-6(11)7(10)13-8(12-5)9(2,3)4/h1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine?
2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine has a molecular weight of 310.57 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-iodo-6-methylpyrimidine is sourced from PubChem (CID 66294575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).