5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine

C22H25BrN4O2 — CID 12803782

IUPAC5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
SMILESCCc1cc(-c2ccc(Br)cc2)ccc1OCCCOc1c(C)nc(N)nc1N
InChIInChI=1S/C22H25BrN4O2/c1-3-15-13-17(16-5-8-18(23)9-6-16)7-10-19(15)28-11-4-12-29-20-14(2)26-22(25)27-21(20)24/h5-10,13H,3-4,11-12H2,1-2H3,(H4,24,25,26,27)
InChIKeyYOKORZYWEXJQPN-UHFFFAOYSA-N
MW457.37 g/mol
LogP4.79
Rot. Bonds8

About 5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine

5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine (PubChem CID 12803782) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
PubChem CID12803782
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC Name5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
SMILESCCc1cc(-c2ccc(Br)cc2)ccc1OCCCOc1c(C)nc(N)nc1N
InChIInChI=1S/C22H25BrN4O2/c1-3-15-13-17(16-5-8-18(23)9-6-16)7-10-19(15)28-11-4-12-29-20-14(2)26-22(25)27-21(20)24/h5-10,13H,3-4,11-12H2,1-2H3,(H4,24,25,26,27)
InChIKeyYOKORZYWEXJQPN-UHFFFAOYSA-N
XLogP4.79
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine (CID 12803782) is 5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine is CCc1cc(-c2ccc(Br)cc2)ccc1OCCCOc1c(C)nc(N)nc1N.
What is the InChIKey of 5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
The InChIKey is YOKORZYWEXJQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2/c1-3-15-13-17(16-5-8-18(23)9-6-16)7-10-19(15)28-11-4-12-29-20-14(2)26-22(25)27-21(20)24/h5-10,13H,3-4,11-12H2,1-2H3,(H4,24,25,26,27).
What are the key properties of 5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine has a molecular weight of 457.37 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 12803782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).