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

C14H16BrN3O — CID 66294302

IUPAC5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine
SMILESCOCCCc1nc(N)c(Br)c(-c2ccccc2)n1
InChIInChI=1S/C14H16BrN3O/c1-19-9-5-8-11-17-13(12(15)14(16)18-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,16,17,18)
InChIKeyHSYMNXOAAMSJLE-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.07
Rot. Bonds5

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

5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine (PubChem CID 66294302) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine
PubChem CID66294302
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine
SMILESCOCCCc1nc(N)c(Br)c(-c2ccccc2)n1
InChIInChI=1S/C14H16BrN3O/c1-19-9-5-8-11-17-13(12(15)14(16)18-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,16,17,18)
InChIKeyHSYMNXOAAMSJLE-UHFFFAOYSA-N
XLogP3.07
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.07
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-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine (CID 66294302) is 5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine is COCCCc1nc(N)c(Br)c(-c2ccccc2)n1.
What is the InChIKey of 5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine?
The InChIKey is HSYMNXOAAMSJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-19-9-5-8-11-17-13(12(15)14(16)18-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,16,17,18).
What are the key properties of 5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine?
5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine has a molecular weight of 322.21 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methoxypropyl)-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 66294302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).