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

C20H21BrN4O2 — CID 12803777

IUPAC5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H21BrN4O2/c1-13-18(19(22)25-20(23)24-13)27-12-2-11-26-17-9-5-15(6-10-17)14-3-7-16(21)8-4-14/h3-10H,2,11-12H2,1H3,(H4,22,23,24,25)
InChIKeyJKWHNIQHIZQIJC-UHFFFAOYSA-N
MW429.32 g/mol
LogP4.23
Rot. Bonds7

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

5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine (PubChem CID 12803777) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
PubChem CID12803777
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H21BrN4O2/c1-13-18(19(22)25-20(23)24-13)27-12-2-11-26-17-9-5-15(6-10-17)14-3-7-16(21)8-4-14/h3-10H,2,11-12H2,1H3,(H4,22,23,24,25)
InChIKeyJKWHNIQHIZQIJC-UHFFFAOYSA-N
XLogP4.23
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine (CID 12803777) is 5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
The InChIKey is JKWHNIQHIZQIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c1-13-18(19(22)25-20(23)24-13)27-12-2-11-26-17-9-5-15(6-10-17)14-3-7-16(21)8-4-14/h3-10H,2,11-12H2,1H3,(H4,22,23,24,25).
What are the key properties of 5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine?
5-[3-[4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine has a molecular weight of 429.32 g/mol, XLogP of 4.23, 7 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)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 12803777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).