2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile

C13H12BrN5O2 — CID 169396166

IUPAC2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)cc(OC)c1Br
InChIInChI=1S/C13H12BrN5O2/c1-20-8-3-6(4-9(21-2)10(8)14)11-7(5-15)12(16)19-13(17)18-11/h3-4H,1-2H3,(H4,16,17,18,19)
InChIKeyDPGIBALDPPJRMX-UHFFFAOYSA-N
MW350.18 g/mol
LogP1.96
Rot. Bonds3

About 2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169396166) has the molecular formula C13H12BrN5O2 and a molecular weight of 350.18 g/mol. Its IUPAC name is 2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169396166
Molecular FormulaC13H12BrN5O2
Molecular Weight350.18 g/mol
Exact Mass349.02
IUPAC Name2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)cc(OC)c1Br
InChIInChI=1S/C13H12BrN5O2/c1-20-8-3-6(4-9(21-2)10(8)14)11-7(5-15)12(16)19-13(17)18-11/h3-4H,1-2H3,(H4,16,17,18,19)
InChIKeyDPGIBALDPPJRMX-UHFFFAOYSA-N
XLogP1.96
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397650
2,4-diamino-6-(3,5-dibromophenyl)pyrimidine-5-carbonitrile
CID 169396136
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2,6-dimethoxyphenoxy]acetic acid
CID 169397522
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062
2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398080
2,4-diamino-6-(3-methoxy-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile
CID 169397288
2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398027
2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398026
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169398081
2,4-diamino-6-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
CID 169398071
2,4-diamino-6-(2-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397760

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile (CID 169396166) is 2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(N)nc(N)c2C#N)cc(OC)c1Br.
What is the InChIKey of 2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is DPGIBALDPPJRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O2/c1-20-8-3-6(4-9(21-2)10(8)14)11-7(5-15)12(16)19-13(17)18-11/h3-4H,1-2H3,(H4,16,17,18,19).
What are the key properties of 2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 350.18 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).