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

C11H8BrN5O — CID 169396130

IUPAC2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(O)c(Br)c1
InChIInChI=1S/C11H8BrN5O/c12-7-3-5(1-2-8(7)18)9-6(4-13)10(14)17-11(15)16-9/h1-3,18H,(H4,14,15,16,17)
InChIKeyXAQJIPUUMMOKAY-UHFFFAOYSA-N
MW306.12 g/mol
LogP1.65
Rot. Bonds1

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

2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169396130) has the molecular formula C11H8BrN5O and a molecular weight of 306.12 g/mol. Its IUPAC name is 2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169396130
Molecular FormulaC11H8BrN5O
Molecular Weight306.12 g/mol
Exact Mass304.99
IUPAC Name2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(O)c(Br)c1
InChIInChI=1S/C11H8BrN5O/c12-7-3-5(1-2-8(7)18)9-6(4-13)10(14)17-11(15)16-9/h1-3,18H,(H4,14,15,16,17)
InChIKeyXAQJIPUUMMOKAY-UHFFFAOYSA-N
XLogP1.65
TPSA121.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
2,4-diamino-6-(3,5-dibromophenyl)pyrimidine-5-carbonitrile
CID 169396136
2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
CID 169398795
2,4-diamino-6-(2,3-difluoro-6-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169398963
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396057
2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169398896
[3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid
CID 169398910
2,4-diamino-6-(2-amino-1,3-benzothiazol-6-yl)pyrimidine-5-carbonitrile
CID 169398242
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
2,4-diamino-6-[3-(2-trimethylsilylethynyl)phenyl]pyrimidine-5-carbonitrile
CID 169398364
2,4-diamino-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]pyrimidine-5-carbonitrile
CID 169396454

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile (CID 169396130) is 2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(O)c(Br)c1.
What is the InChIKey of 2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is XAQJIPUUMMOKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5O/c12-7-3-5(1-2-8(7)18)9-6(4-13)10(14)17-11(15)16-9/h1-3,18H,(H4,14,15,16,17).
What are the key properties of 2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 306.12 g/mol, XLogP of 1.65, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).