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

C20H21Br2ClN4O2 — CID 20509383

IUPAC5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Br)cc2)cc1Br.Cl
InChIInChI=1S/C20H20Br2N4O2.ClH/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);1H
InChIKeyQQVRTFDOJXKMQD-UHFFFAOYSA-N
MW544.68 g/mol
LogP5.41
Rot. Bonds7

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

5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (PubChem CID 20509383) has the molecular formula C20H21Br2ClN4O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
PubChem CID20509383
Molecular FormulaC20H21Br2ClN4O2
Molecular Weight544.68 g/mol
Exact Mass541.97
IUPAC Name5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Br)cc2)cc1Br.Cl
InChIInChI=1S/C20H20Br2N4O2.ClH/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);1H
InChIKeyQQVRTFDOJXKMQD-UHFFFAOYSA-N
XLogP5.41
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.41
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;hydrochloride?
The IUPAC name of 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (CID 20509383) is 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride is Cc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Br)cc2)cc1Br.Cl.
What is the InChIKey of 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The InChIKey is QQVRTFDOJXKMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N4O2.ClH/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);1H.
What are the key properties of 5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
5-[3-[2-bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride has a molecular weight of 544.68 g/mol, XLogP of 5.41, 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;hydrochloride is sourced from PubChem (CID 20509383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).