2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile

C19H15BrClN5O2 — CID 169398027

IUPAC2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C19H15BrClN5O2/c1-27-15-7-11(16-12(8-22)18(23)26-19(24)25-16)6-13(20)17(15)28-9-10-4-2-3-5-14(10)21/h2-7H,9H2,1H3,(H4,23,24,25,26)
InChIKeyWCUJSHHMXUUKTO-UHFFFAOYSA-N
MW460.72 g/mol
LogP4.18
Rot. Bonds5

About 2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile (PubChem CID 169398027) has the molecular formula C19H15BrClN5O2 and a molecular weight of 460.72 g/mol. Its IUPAC name is 2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
PubChem CID169398027
Molecular FormulaC19H15BrClN5O2
Molecular Weight460.72 g/mol
Exact Mass459.01
IUPAC Name2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C19H15BrClN5O2/c1-27-15-7-11(16-12(8-22)18(23)26-19(24)25-16)6-13(20)17(15)28-9-10-4-2-3-5-14(10)21/h2-7H,9H2,1H3,(H4,23,24,25,26)
InChIKeyWCUJSHHMXUUKTO-UHFFFAOYSA-N
XLogP4.18
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.72
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile 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

2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398026
2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397650
2-amino-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 4219316
2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589331
2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397049
2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397388
methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate
CID 169398145
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2,6-dimethoxyphenoxy]acetic acid
CID 169397522
2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398080
2,4-diamino-6-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397352

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile (CID 169398027) is 2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile is COc1cc(-c2nc(N)nc(N)c2C#N)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of 2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile?
The InChIKey is WCUJSHHMXUUKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5O2/c1-27-15-7-11(16-12(8-22)18(23)26-19(24)25-16)6-13(20)17(15)28-9-10-4-2-3-5-14(10)21/h2-7H,9H2,1H3,(H4,23,24,25,26).
What are the key properties of 2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile has a molecular weight of 460.72 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).