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

C19H14BrCl2N5O2 — CID 169398026

IUPAC2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14BrCl2N5O2/c1-28-15-5-10(16-12(7-23)18(24)27-19(25)26-16)4-13(20)17(15)29-8-9-2-3-11(21)6-14(9)22/h2-6H,8H2,1H3,(H4,24,25,26,27)
InChIKeyIJUYRWSILKBJSG-UHFFFAOYSA-N
MW495.16 g/mol
LogP4.84
Rot. Bonds5

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

2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile (PubChem CID 169398026) has the molecular formula C19H14BrCl2N5O2 and a molecular weight of 495.16 g/mol. Its IUPAC name is 2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
PubChem CID169398026
Molecular FormulaC19H14BrCl2N5O2
Molecular Weight495.16 g/mol
Exact Mass492.97
IUPAC Name2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14BrCl2N5O2/c1-28-15-5-10(16-12(7-23)18(24)27-19(25)26-16)4-13(20)17(15)29-8-9-2-3-11(21)6-14(9)22/h2-6H,8H2,1H3,(H4,24,25,26,27)
InChIKeyIJUYRWSILKBJSG-UHFFFAOYSA-N
XLogP4.84
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.16
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398027
2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397650
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397049
2,4-diamino-6-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397752
methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate
CID 169398145
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2,6-dimethoxyphenoxy]acetic acid
CID 169397522
2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397388
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-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile (CID 169398026) is 2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile is COc1cc(-c2nc(N)nc(N)c2C#N)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile?
The InChIKey is IJUYRWSILKBJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrCl2N5O2/c1-28-15-5-10(16-12(7-23)18(24)27-19(25)26-16)4-13(20)17(15)29-8-9-2-3-11(21)6-14(9)22/h2-6H,8H2,1H3,(H4,24,25,26,27).
What are the key properties of 2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile has a molecular weight of 495.16 g/mol, XLogP of 4.84, 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-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).