2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride

C15H18BrClN4O2 — CID 24766729

IUPAC2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride
SMILESCC(=O)OCCNc1nc(C)cc(Nc2cccc(Br)c2)n1.Cl
InChIInChI=1S/C15H17BrN4O2.ClH/c1-10-8-14(19-13-5-3-4-12(16)9-13)20-15(18-10)17-6-7-22-11(2)21;/h3-5,8-9H,6-7H2,1-2H3,(H2,17,18,19,20);1H
InChIKeyKOHBFVXYGMPSNY-UHFFFAOYSA-N
MW401.69 g/mol
LogP3.69
Rot. Bonds6

About 2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride

2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride (PubChem CID 24766729) has the molecular formula C15H18BrClN4O2 and a molecular weight of 401.69 g/mol. Its IUPAC name is 2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride.

Molecular Properties

Compound Name2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride
PubChem CID24766729
Molecular FormulaC15H18BrClN4O2
Molecular Weight401.69 g/mol
Exact Mass400.03
IUPAC Name2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride
SMILESCC(=O)OCCNc1nc(C)cc(Nc2cccc(Br)c2)n1.Cl
InChIInChI=1S/C15H17BrN4O2.ClH/c1-10-8-14(19-13-5-3-4-12(16)9-13)20-15(18-10)17-6-7-22-11(2)21;/h3-5,8-9H,6-7H2,1-2H3,(H2,17,18,19,20);1H
InChIKeyKOHBFVXYGMPSNY-UHFFFAOYSA-N
XLogP3.69
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.69
LogP ≤ 53.69
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

2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride
CID 24766735
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538
2-N-(3-bromophenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928197
2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911841
methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112913072
2-N-(3-bromophenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931864
2-N-(3-bromophenyl)-4-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929488
2-N-(3-bromophenyl)-4-N-(2,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928396
1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea
CID 121075607
methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112924455
4-N-(3-bromophenyl)-2-N-(2,3-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928546

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride?
The IUPAC name of 2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride (CID 24766729) is 2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride.
What is the SMILES notation for 2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride?
The canonical SMILES for 2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride is CC(=O)OCCNc1nc(C)cc(Nc2cccc(Br)c2)n1.Cl.
What is the InChIKey of 2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride?
The InChIKey is KOHBFVXYGMPSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2.ClH/c1-10-8-14(19-13-5-3-4-12(16)9-13)20-15(18-10)17-6-7-22-11(2)21;/h3-5,8-9H,6-7H2,1-2H3,(H2,17,18,19,20);1H.
What are the key properties of 2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride?
2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride has a molecular weight of 401.69 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride is sourced from PubChem (CID 24766729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).