5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine

C16H20BrN5O2 — CID 44522595

IUPAC5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine
SMILESC=CCc1cc(Br)ccc1OCCCOc1c(N)nc(N)nc1N
InChIInChI=1S/C16H20BrN5O2/c1-2-4-10-9-11(17)5-6-12(10)23-7-3-8-24-13-14(18)21-16(20)22-15(13)19/h2,5-6,9H,1,3-4,7-8H2,(H6,18,19,20,21,22)
InChIKeyLDWXQQLXYSGVNA-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.56
Rot. Bonds8

About 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine

5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine (PubChem CID 44522595) has the molecular formula C16H20BrN5O2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine
PubChem CID44522595
Molecular FormulaC16H20BrN5O2
Molecular Weight394.27 g/mol
Exact Mass393.08
IUPAC Name5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine
SMILESC=CCc1cc(Br)ccc1OCCCOc1c(N)nc(N)nc1N
InChIInChI=1S/C16H20BrN5O2/c1-2-4-10-9-11(17)5-6-12(10)23-7-3-8-24-13-14(18)21-16(20)22-15(13)19/h2,5-6,9H,1,3-4,7-8H2,(H6,18,19,20,21,22)
InChIKeyLDWXQQLXYSGVNA-UHFFFAOYSA-N
XLogP2.56
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine?
The IUPAC name of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine (CID 44522595) is 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine is C=CCc1cc(Br)ccc1OCCCOc1c(N)nc(N)nc1N.
What is the InChIKey of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine?
The InChIKey is LDWXQQLXYSGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O2/c1-2-4-10-9-11(17)5-6-12(10)23-7-3-8-24-13-14(18)21-16(20)22-15(13)19/h2,5-6,9H,1,3-4,7-8H2,(H6,18,19,20,21,22).
What are the key properties of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine?
5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine has a molecular weight of 394.27 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 44522595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).