2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide

C16H19BrN4O2 — CID 47055671

IUPAC2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
SMILESCc1ccc(OC(C)C(=O)NCCNc2ncccn2)c(Br)c1
InChIInChI=1S/C16H19BrN4O2/c1-11-4-5-14(13(17)10-11)23-12(2)15(22)18-8-9-21-16-19-6-3-7-20-16/h3-7,10,12H,8-9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyVDPYUYUAZOERRQ-UHFFFAOYSA-N
MW379.26 g/mol
LogP2.54
Rot. Bonds7

About 2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide

2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide (PubChem CID 47055671) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
PubChem CID47055671
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
SMILESCc1ccc(OC(C)C(=O)NCCNc2ncccn2)c(Br)c1
InChIInChI=1S/C16H19BrN4O2/c1-11-4-5-14(13(17)10-11)23-12(2)15(22)18-8-9-21-16-19-6-3-7-20-16/h3-7,10,12H,8-9H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyVDPYUYUAZOERRQ-UHFFFAOYSA-N
XLogP2.54
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879
2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide
CID 78888648
2-(2-bromo-4-methylphenoxy)-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide
CID 55774550
N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide
CID 51958934
2-(2-bromo-4-methylphenoxy)propanehydrazide
CID 2789718
2-(2-bromo-4-methylphenoxy)-N'-(4-methoxypyrimidin-2-yl)propanehydrazide
CID 60509666
N-(1-amino-2-methylpropan-2-yl)-2-(2-bromo-4-methylphenoxy)propanamide
CID 119522000
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide
CID 120508965
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-methylphenoxy)propanamide
CID 119606088
2-(2-bromo-4-methylphenoxy)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]propanamide
CID 46492565
2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
CID 55794081
2-[[(2R)-2-(2-bromo-4-methylphenoxy)propanoyl]amino]-2-methylpropanamide
CID 94662462

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide (CID 47055671) is 2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide is Cc1ccc(OC(C)C(=O)NCCNc2ncccn2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
The InChIKey is VDPYUYUAZOERRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-11-4-5-14(13(17)10-11)23-12(2)15(22)18-8-9-21-16-19-6-3-7-20-16/h3-7,10,12H,8-9H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide?
2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide has a molecular weight of 379.26 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide is sourced from PubChem (CID 47055671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).