2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile

C13H9BrN6O — CID 169396785

IUPAC2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#CCOc1ccc(Br)cc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C13H9BrN6O/c14-7-1-2-10(21-4-3-15)8(5-7)11-9(6-16)12(17)20-13(18)19-11/h1-2,5H,4H2,(H4,17,18,19,20)
InChIKeySMCHMYZBJFCYGS-UHFFFAOYSA-N
MW345.16 g/mol
LogP1.84
Rot. Bonds3

About 2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396785) has the molecular formula C13H9BrN6O and a molecular weight of 345.16 g/mol. Its IUPAC name is 2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile
PubChem CID169396785
Molecular FormulaC13H9BrN6O
Molecular Weight345.16 g/mol
Exact Mass344.00
IUPAC Name2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#CCOc1ccc(Br)cc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C13H9BrN6O/c14-7-1-2-10(21-4-3-15)8(5-7)11-9(6-16)12(17)20-13(18)19-11/h1-2,5H,4H2,(H4,17,18,19,20)
InChIKeySMCHMYZBJFCYGS-UHFFFAOYSA-N
XLogP1.84
TPSA134.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-[5-bromo-2-(2-methylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397375
2,4-diamino-6-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397802
2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
CID 169397511
N-benzyl-2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]acetamide
CID 169398120
2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
CID 169396212
2,4-diamino-6-(5-chloro-2-prop-2-enoxyphenyl)pyrimidine-5-carbonitrile
CID 169397431
2,4-diamino-6-(3,5-dibromo-2-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169398101
2,4-diamino-6-[5-chloro-2-[(3,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396721
2,4-diamino-6-(2-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396055
2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169398106
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
2,4-diamino-6-(3,5-dibromophenyl)pyrimidine-5-carbonitrile
CID 169396136

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile (CID 169396785) is 2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile is N#CCOc1ccc(Br)cc1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is SMCHMYZBJFCYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN6O/c14-7-1-2-10(21-4-3-15)8(5-7)11-9(6-16)12(17)20-13(18)19-11/h1-2,5H,4H2,(H4,17,18,19,20).
What are the key properties of 2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 345.16 g/mol, XLogP of 1.84, 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-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).