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

C20H20Br2N4O2 — CID 12803775

IUPAC5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Br)cc2)cc1Br
InChIInChI=1S/C20H20Br2N4O2/c1-12-18(19(23)26-20(24)25-12)28-10-2-9-27-17-8-5-14(11-16(17)22)13-3-6-15(21)7-4-13/h3-8,11H,2,9-10H2,1H3,(H4,23,24,25,26)
InChIKeyYNHUUFDSNFUTHO-UHFFFAOYSA-N
MW508.21 g/mol
LogP4.99
Rot. Bonds7

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

5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine (PubChem CID 12803775) has the molecular formula C20H20Br2N4O2 and a molecular weight of 508.21 g/mol. Its IUPAC name is 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
PubChem CID12803775
Molecular FormulaC20H20Br2N4O2
Molecular Weight508.21 g/mol
Exact Mass506.00
IUPAC Name5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Br)cc2)cc1Br
InChIInChI=1S/C20H20Br2N4O2/c1-12-18(19(23)26-20(24)25-12)28-10-2-9-27-17-8-5-14(11-16(17)22)13-3-6-15(21)7-4-13/h3-8,11H,2,9-10H2,1H3,(H4,23,24,25,26)
InChIKeyYNHUUFDSNFUTHO-UHFFFAOYSA-N
XLogP4.99
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.21
LogP ≤ 54.99
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-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine (CID 12803775) is 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Br)cc2)cc1Br.
What is the InChIKey of 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
The InChIKey is YNHUUFDSNFUTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N4O2/c1-12-18(19(23)26-20(24)25-12)28-10-2-9-27-17-8-5-14(11-16(17)22)13-3-6-15(21)7-4-13/h3-8,11H,2,9-10H2,1H3,(H4,23,24,25,26).
What are the key properties of 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine has a molecular weight of 508.21 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 12803775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).