5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride

C16H21BrClN5O2 — CID 44522594

IUPAC5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride
SMILESC=CCc1cc(Br)ccc1OCCCOc1c(N)nc(N)nc1N.Cl
InChIInChI=1S/C16H20BrN5O2.ClH/c1-2-4-10-9-11(17)5-6-12(10)23-7-3-8-24-13-14(18)21-16(20)22-15(13)19;/h2,5-6,9H,1,3-4,7-8H2,(H6,18,19,20,21,22);1H
InChIKeyVVIDMOWDWHMANV-UHFFFAOYSA-N
MW430.73 g/mol
LogP2.98
Rot. Bonds8

About 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride

5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride (PubChem CID 44522594) has the molecular formula C16H21BrClN5O2 and a molecular weight of 430.73 g/mol. Its IUPAC name is 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride
PubChem CID44522594
Molecular FormulaC16H21BrClN5O2
Molecular Weight430.73 g/mol
Exact Mass429.06
IUPAC Name5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride
SMILESC=CCc1cc(Br)ccc1OCCCOc1c(N)nc(N)nc1N.Cl
InChIInChI=1S/C16H20BrN5O2.ClH/c1-2-4-10-9-11(17)5-6-12(10)23-7-3-8-24-13-14(18)21-16(20)22-15(13)19;/h2,5-6,9H,1,3-4,7-8H2,(H6,18,19,20,21,22);1H
InChIKeyVVIDMOWDWHMANV-UHFFFAOYSA-N
XLogP2.98
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-Bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44522593
5-[(2-Methoxyphenyl)methoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44522581
5-[3-(4-Bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine
CID 13236586
5-[(2-Methoxyphenyl)methoxy]-6-methylpyrimidine-2,4-diamine
CID 13236598
5-[3-(4-Bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine
CID 44522595
5-[3-[2-Bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
CID 12803775
5-[3-[4-(4-Bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
CID 12803777
5-[3-[4-(4-Bromophenyl)-2-ethylphenoxy]propoxy]-6-methylpyrimidine-2,4-diamine
CID 12803782
6-bromo-5-methyl-N-[2-(2-propylphenoxy)ethyl]pyrimidin-4-amine
CID 13075475
5-[3-[2-Bromo-4-(4-bromophenyl)phenoxy]propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 20509383
5-(4-Bromo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CID 59598582
4-(4-Bromo-2-methylphenoxy)-6-propoxypyrimidin-5-amine
CID 80141277

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride?
The IUPAC name of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride (CID 44522594) is 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride is C=CCc1cc(Br)ccc1OCCCOc1c(N)nc(N)nc1N.Cl.
What is the InChIKey of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride?
The InChIKey is VVIDMOWDWHMANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O2.ClH/c1-2-4-10-9-11(17)5-6-12(10)23-7-3-8-24-13-14(18)21-16(20)22-15(13)19;/h2,5-6,9H,1,3-4,7-8H2,(H6,18,19,20,21,22);1H.
What are the key properties of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride?
5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride has a molecular weight of 430.73 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 44522594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).