3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile

C14H13BrN4O — CID 116975700

IUPAC3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile
SMILESCOc1ccc(-c2cnc(NCCC#N)nc2)cc1Br
InChIInChI=1S/C14H13BrN4O/c1-20-13-4-3-10(7-12(13)15)11-8-18-14(19-9-11)17-6-2-5-16/h3-4,7-9H,2,6H2,1H3,(H,17,18,19)
InChIKeyCWNVQYBAJUMPAP-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.24
Rot. Bonds5

About 3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile

3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile (PubChem CID 116975700) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile
PubChem CID116975700
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile
SMILESCOc1ccc(-c2cnc(NCCC#N)nc2)cc1Br
InChIInChI=1S/C14H13BrN4O/c1-20-13-4-3-10(7-12(13)15)11-8-18-14(19-9-11)17-6-2-5-16/h3-4,7-9H,2,6H2,1H3,(H,17,18,19)
InChIKeyCWNVQYBAJUMPAP-UHFFFAOYSA-N
XLogP3.24
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrimidin-2-amine
CID 163343919
3-(2,4-dibromo-5-methoxyanilino)propanenitrile
CID 103412664
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
2-[[6-(3-bromo-4-methoxyphenyl)pyridazin-3-yl]amino]acetonitrile
CID 116971838
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-ethylpyrimidin-2-amine
CID 59643362
5-(3,4-dimethoxyphenyl)-N-ethylpyrimidin-2-amine
CID 116977083
3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile
CID 116975727
3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 23535836
N-ethyl-5-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine
CID 116977086
N-[[2-(3-bromo-4-methoxyphenyl)pyrimidin-5-yl]methyl]-2-methylpropan-2-amine
CID 106951230
3-(3-bromo-4-methoxyphenyl)-N-propylpyrazin-2-amine
CID 112559397
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine
CID 63874532

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile?
The IUPAC name of 3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile (CID 116975700) is 3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile is COc1ccc(-c2cnc(NCCC#N)nc2)cc1Br.
What is the InChIKey of 3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile?
The InChIKey is CWNVQYBAJUMPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-20-13-4-3-10(7-12(13)15)11-8-18-14(19-9-11)17-6-2-5-16/h3-4,7-9H,2,6H2,1H3,(H,17,18,19).
What are the key properties of 3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile?
3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile has a molecular weight of 333.19 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile is sourced from PubChem (CID 116975700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).