5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine

C11H16BrClN2O — CID 66292799

IUPAC5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine
SMILESCOCCCc1nc(Cl)c(Br)c(C(C)C)n1
InChIInChI=1S/C11H16BrClN2O/c1-7(2)10-9(12)11(13)15-8(14-10)5-4-6-16-3/h7H,4-6H2,1-3H3
InChIKeyLPKGRQNOTQOTEL-UHFFFAOYSA-N
MW307.62 g/mol
LogP3.59
Rot. Bonds5

About 5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine

5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine (PubChem CID 66292799) has the molecular formula C11H16BrClN2O and a molecular weight of 307.62 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine
PubChem CID66292799
Molecular FormulaC11H16BrClN2O
Molecular Weight307.62 g/mol
Exact Mass306.01
IUPAC Name5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine
SMILESCOCCCc1nc(Cl)c(Br)c(C(C)C)n1
InChIInChI=1S/C11H16BrClN2O/c1-7(2)10-9(12)11(13)15-8(14-10)5-4-6-16-3/h7H,4-6H2,1-3H3
InChIKeyLPKGRQNOTQOTEL-UHFFFAOYSA-N
XLogP3.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.62
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine (CID 66292799) is 5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine is COCCCc1nc(Cl)c(Br)c(C(C)C)n1.
What is the InChIKey of 5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine?
The InChIKey is LPKGRQNOTQOTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2O/c1-7(2)10-9(12)11(13)15-8(14-10)5-4-6-16-3/h7H,4-6H2,1-3H3.
What are the key properties of 5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine?
5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine has a molecular weight of 307.62 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(3-methoxypropyl)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 66292799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).