2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine

C16H19BrN2O2 — CID 178102879

IUPAC2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine
SMILESCc1cc(OCc2ccccc2)nc(OCCCCBr)n1
InChIInChI=1S/C16H19BrN2O2/c1-13-11-15(21-12-14-7-3-2-4-8-14)19-16(18-13)20-10-6-5-9-17/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyICOTTWSZFRSWSZ-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.92
Rot. Bonds8

About 2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine

2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine (PubChem CID 178102879) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine.

Molecular Properties

Compound Name2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine
PubChem CID178102879
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine
SMILESCc1cc(OCc2ccccc2)nc(OCCCCBr)n1
InChIInChI=1S/C16H19BrN2O2/c1-13-11-15(21-12-14-7-3-2-4-8-14)19-16(18-13)20-10-6-5-9-17/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyICOTTWSZFRSWSZ-UHFFFAOYSA-N
XLogP3.92
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine?
The IUPAC name of 2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine (CID 178102879) is 2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine.
What is the SMILES notation for 2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine?
The canonical SMILES for 2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine is Cc1cc(OCc2ccccc2)nc(OCCCCBr)n1.
What is the InChIKey of 2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine?
The InChIKey is ICOTTWSZFRSWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-13-11-15(21-12-14-7-3-2-4-8-14)19-16(18-13)20-10-6-5-9-17/h2-4,7-8,11H,5-6,9-10,12H2,1H3.
What are the key properties of 2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine?
2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine has a molecular weight of 351.24 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-4-methyl-6-phenylmethoxypyrimidine is sourced from PubChem (CID 178102879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).