3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide

C20H19BrN4O — CID 108736842

IUPAC3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
SMILESCc1nc(Nc2cccc(NC(=O)CCBr)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C20H19BrN4O/c1-14-22-18(15-6-3-2-4-7-15)13-19(23-14)24-16-8-5-9-17(12-16)25-20(26)10-11-21/h2-9,12-13H,10-11H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyCHOMWEFEPCSJRW-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.92
Rot. Bonds6

About 3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide

3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide (PubChem CID 108736842) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is 3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
PubChem CID108736842
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC Name3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
SMILESCc1nc(Nc2cccc(NC(=O)CCBr)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C20H19BrN4O/c1-14-22-18(15-6-3-2-4-7-15)13-19(23-14)24-16-8-5-9-17(12-16)25-20(26)10-11-21/h2-9,12-13H,10-11H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyCHOMWEFEPCSJRW-UHFFFAOYSA-N
XLogP4.92
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.92
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

2-cyano-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108759716
N-(3-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808442
2,5-difluoro-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108736855
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-naphthalen-1-ylbenzamide
CID 108797255
N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-4-propan-2-ylbenzamide
CID 108736802
N-(2-acetamidoethyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808500
N-(2-bromophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808430
1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-pyrimidin-2-ylbenzene-1,3-diamine
CID 108775245
[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate
CID 9149585
N-(4-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797118
4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid
CID 108797173

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide?
The IUPAC name of 3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide (CID 108736842) is 3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide.
What is the SMILES notation for 3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide?
The canonical SMILES for 3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide is Cc1nc(Nc2cccc(NC(=O)CCBr)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide?
The InChIKey is CHOMWEFEPCSJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O/c1-14-22-18(15-6-3-2-4-7-15)13-19(23-14)24-16-8-5-9-17(12-16)25-20(26)10-11-21/h2-9,12-13H,10-11H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide?
3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide has a molecular weight of 411.30 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]propanamide is sourced from PubChem (CID 108736842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).