5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine

C16H20BrN3O — CID 66292092

IUPAC5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine
SMILESCCNc1nc(CCCOC)nc(-c2ccccc2)c1Br
InChIInChI=1S/C16H20BrN3O/c1-3-18-16-14(17)15(12-8-5-4-6-9-12)19-13(20-16)10-7-11-21-2/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,18,19,20)
InChIKeyLSSBBERKDUDAFU-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.92
Rot. Bonds7

About 5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine

5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine (PubChem CID 66292092) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine
PubChem CID66292092
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine
SMILESCCNc1nc(CCCOC)nc(-c2ccccc2)c1Br
InChIInChI=1S/C16H20BrN3O/c1-3-18-16-14(17)15(12-8-5-4-6-9-12)19-13(20-16)10-7-11-21-2/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,18,19,20)
InChIKeyLSSBBERKDUDAFU-UHFFFAOYSA-N
XLogP3.92
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine?
The IUPAC name of 5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine (CID 66292092) is 5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine is CCNc1nc(CCCOC)nc(-c2ccccc2)c1Br.
What is the InChIKey of 5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine?
The InChIKey is LSSBBERKDUDAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-3-18-16-14(17)15(12-8-5-4-6-9-12)19-13(20-16)10-7-11-21-2/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine?
5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine has a molecular weight of 350.26 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 66292092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).