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

C14H18BrClN4O2 — CID 44522590

IUPAC5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESCc1nc(N)nc(N)c1OCCCOc1ccccc1Br.Cl
InChIInChI=1S/C14H17BrN4O2.ClH/c1-9-12(13(16)19-14(17)18-9)21-8-4-7-20-11-6-3-2-5-10(11)15;/h2-3,5-6H,4,7-8H2,1H3,(H4,16,17,18,19);1H
InChIKeyNYYDTFOXWYZSSZ-UHFFFAOYSA-N
MW389.68 g/mol
LogP2.98
Rot. Bonds6

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

5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (PubChem CID 44522590) has the molecular formula C14H18BrClN4O2 and a molecular weight of 389.68 g/mol. Its IUPAC name is 5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
PubChem CID44522590
Molecular FormulaC14H18BrClN4O2
Molecular Weight389.68 g/mol
Exact Mass388.03
IUPAC Name5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESCc1nc(N)nc(N)c1OCCCOc1ccccc1Br.Cl
InChIInChI=1S/C14H17BrN4O2.ClH/c1-9-12(13(16)19-14(17)18-9)21-8-4-7-20-11-6-3-2-5-10(11)15;/h2-3,5-6H,4,7-8H2,1H3,(H4,16,17,18,19);1H
InChIKeyNYYDTFOXWYZSSZ-UHFFFAOYSA-N
XLogP2.98
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.68
LogP ≤ 52.98
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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Related Compounds

BW 48-210
CID 72986
5-[3-(4-Bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44522593
5-[3-(2,6-Dimethoxyphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44522576
6-Methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride
CID 44522577
6-Methyl-5-(6-phenoxyhexoxy)pyrimidine-2,4-diamine;hydrochloride
CID 44522578
5-[(2-Methoxyphenyl)methoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44522581
5-[3-(4-Bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine
CID 44532045
5-[3-(2-Bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine
CID 44532046
Pyrimidine, 4-amino-2-((2-bromophenoxy)methyl)-6-methyl-, hydrochloride
CID 3025145
Pyrimidine, 4-amino-6-methyl-2-(phenoxymethyl)-, hydrochloride
CID 3051320
Pyrimidine, 4-amino-2-((o-methoxyphenoxy)methyl)-6-methyl-, hydrochloride
CID 3051324
2,4-Diamino-5-[3-(2-trifluoromethylphenoxy)propoxy]-6-methylpyrimidine
CID 19955480

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (CID 44522590) is 5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride is Cc1nc(N)nc(N)c1OCCCOc1ccccc1Br.Cl.
What is the InChIKey of 5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The InChIKey is NYYDTFOXWYZSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2.ClH/c1-9-12(13(16)19-14(17)18-9)21-8-4-7-20-11-6-3-2-5-10(11)15;/h2-3,5-6H,4,7-8H2,1H3,(H4,16,17,18,19);1H.
What are the key properties of 5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride has a molecular weight of 389.68 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 44522590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).