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

C17H22BrClN4O2 — CID 44522593

IUPAC5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESC=CCc1cc(Br)ccc1OCCCOc1c(C)nc(N)nc1N.Cl
InChIInChI=1S/C17H21BrN4O2.ClH/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);1H
InChIKeyINVSDVTVNHCRLY-UHFFFAOYSA-N
MW429.75 g/mol
LogP3.71
Rot. Bonds8

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

5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (PubChem CID 44522593) has the molecular formula C17H22BrClN4O2 and a molecular weight of 429.75 g/mol. Its IUPAC name is 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
PubChem CID44522593
Molecular FormulaC17H22BrClN4O2
Molecular Weight429.75 g/mol
Exact Mass428.06
IUPAC Name5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESC=CCc1cc(Br)ccc1OCCCOc1c(C)nc(N)nc1N.Cl
InChIInChI=1S/C17H21BrN4O2.ClH/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);1H
InChIKeyINVSDVTVNHCRLY-UHFFFAOYSA-N
XLogP3.71
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 53.71
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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Related Compounds

5-[3-(4-Methoxy-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44522583
5-[3-(2-Bromophenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44522590
4-[2-Amino-6-(5-bromo-2-ethoxy-phenyl)-pyrimidin-4-ylamino]-phenyl-boronic acid
CID 42606754
5-(3,5-Dibromo-4-ethoxy-phenyl)-6-ethyl-pyrimidine-2,4-diamine
CID 10905790
(NZ)-N-[1-[4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]ethylidene]hydroxylamine
CID 42606640
1-{4-[2-Amino-6-(5-bromo-2-ethoxy-phenyl)-pyrimidin-4-ylamino]-phenyl}-ethanone O-methyl-oxime
CID 44313708
6-(5-Bromo-2-ethoxy-phenyl)-N*4*-phenyl-pyrimidine-2,4-diamine
CID 44314040
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-Bromo-2-prop-2-enylphenoxy)propoxy]pyrimidine-2,4,6-triamine;hydrochloride
CID 44522594
5-[3-(4-Bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine
CID 44532045
5-[3-(2-Bromophenoxy)propyl]-6-methylpyrimidine-2,4-diamine
CID 44532046

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (CID 44522593) is 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride is C=CCc1cc(Br)ccc1OCCCOc1c(C)nc(N)nc1N.Cl.
What is the InChIKey of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The InChIKey is INVSDVTVNHCRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2.ClH/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);1H.
What are the key properties of 5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
5-[3-(4-bromo-2-prop-2-enylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride has a molecular weight of 429.75 g/mol, XLogP of 3.71, 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;hydrochloride is sourced from PubChem (CID 44522593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).