2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide

C19H17BrN4O — CID 108766928

IUPAC2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
SMILESCC(Br)C(=O)Nc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C19H17BrN4O/c1-13(20)19(25)24-16-9-7-15(8-10-16)23-18-11-17(21-12-22-18)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,25)(H,21,22,23)
InChIKeyWOTCZIJYWYFVOX-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.61
Rot. Bonds5

About 2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide

2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide (PubChem CID 108766928) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is 2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
PubChem CID108766928
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
SMILESCC(Br)C(=O)Nc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C19H17BrN4O/c1-13(20)19(25)24-16-9-7-15(8-10-16)23-18-11-17(21-12-22-18)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,25)(H,21,22,23)
InChIKeyWOTCZIJYWYFVOX-UHFFFAOYSA-N
XLogP4.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
N-(4-bromophenyl)-6-phenylpyrimidin-4-amine
CID 16876814
1-N-(6-methylpyrimidin-4-yl)-4-N-(6-phenylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773977
N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
CID 174978109
6-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108744634
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
4-(6-anilinopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 3235401
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430
N-(6-methyl-3-pyridinyl)-6-phenylpyrimidin-4-amine
CID 58119047
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108744683

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide?
The IUPAC name of 2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide (CID 108766928) is 2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide.
What is the SMILES notation for 2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide?
The canonical SMILES for 2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide is CC(Br)C(=O)Nc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1.
What is the InChIKey of 2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide?
The InChIKey is WOTCZIJYWYFVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O/c1-13(20)19(25)24-16-9-7-15(8-10-16)23-18-11-17(21-12-22-18)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide?
2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide has a molecular weight of 397.28 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide is sourced from PubChem (CID 108766928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).