2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide

C22H23BrN4O2 — CID 108749456

IUPAC2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C22H23BrN4O2/c1-4-16-5-8-18(26-21-11-14(2)24-13-25-21)12-20(16)27-22(28)15(3)29-19-9-6-17(23)7-10-19/h5-13,15H,4H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeySOVRYQKOGCNIML-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.26
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide

2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide (PubChem CID 108749456) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
PubChem CID108749456
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC Name2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C22H23BrN4O2/c1-4-16-5-8-18(26-21-11-14(2)24-13-25-21)12-20(16)27-22(28)15(3)29-19-9-6-17(23)7-10-19/h5-13,15H,4H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeySOVRYQKOGCNIML-UHFFFAOYSA-N
XLogP5.26
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide with MolForge

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Related Compounds

5-bromo-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 108771216
4-butoxy-3-ethoxy-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771306
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108811616
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108749311
2-(4-bromophenoxy)-N-(4-ethylphenyl)propanamide
CID 132791420
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-benzoxazole-5-carboxamide
CID 108811736
(2R)-N-(4-acetamidophenyl)-2-(4-bromophenoxy)propanamide
CID 7731961
ethyl 6-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]pyridazine-3-carboxylate
CID 108780035
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
CID 108810270
(E)-3-(4-tert-butylphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771243
(E)-3-(3,4-dichlorophenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771250
(2R)-N-(4-bromophenyl)-2-(4-propanoylphenoxy)propanamide
CID 7788127

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide (CID 108749456) is 2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)C(C)Oc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide?
The InChIKey is SOVRYQKOGCNIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c1-4-16-5-8-18(26-21-11-14(2)24-13-25-21)12-20(16)27-22(28)15(3)29-19-9-6-17(23)7-10-19/h5-13,15H,4H2,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide?
2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide has a molecular weight of 455.36 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide is sourced from PubChem (CID 108749456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).