5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine

C17H21BrN4O2 — CID 13236586

IUPAC5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine
SMILESC=CCc1cc(Br)ccc1OCCCOc1c(C)nc(N)nc1N
InChIInChI=1S/C17H21BrN4O2/c1-3-5-12-10-13(18)6-7-14(12)23-8-4-9-24-15-11(2)21-17(20)22-16(15)19/h3,6-7,10H,1,4-5,8-9H2,2H3,(H4,19,20,21,22)
InChIKeyLMTFIZFOYIOSQJ-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.29
Rot. Bonds8

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

5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine (PubChem CID 13236586) has the molecular formula C17H21BrN4O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine
PubChem CID13236586
Molecular FormulaC17H21BrN4O2
Molecular Weight393.29 g/mol
Exact Mass392.08
IUPAC Name5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine
SMILESC=CCc1cc(Br)ccc1OCCCOc1c(C)nc(N)nc1N
InChIInChI=1S/C17H21BrN4O2/c1-3-5-12-10-13(18)6-7-14(12)23-8-4-9-24-15-11(2)21-17(20)22-16(15)19/h3,6-7,10H,1,4-5,8-9H2,2H3,(H4,19,20,21,22)
InChIKeyLMTFIZFOYIOSQJ-UHFFFAOYSA-N
XLogP3.29
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine (CID 13236586) is 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine is C=CCc1cc(Br)ccc1OCCCOc1c(C)nc(N)nc1N.
What is the InChIKey of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine?
The InChIKey is LMTFIZFOYIOSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2/c1-3-5-12-10-13(18)6-7-14(12)23-8-4-9-24-15-11(2)21-17(20)22-16(15)19/h3,6-7,10H,1,4-5,8-9H2,2H3,(H4,19,20,21,22).
What are the key properties of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine?
5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine has a molecular weight of 393.29 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 13236586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).