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

C11H7BrClN5O — CID 169398896

IUPAC2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1c(Br)ccc(Cl)c1O
InChIInChI=1S/C11H7BrClN5O/c12-5-1-2-6(13)9(19)7(5)8-4(3-14)10(15)18-11(16)17-8/h1-2,19H,(H4,15,16,17,18)
InChIKeyJBOAGBCELLGEAJ-UHFFFAOYSA-N
MW340.57 g/mol
LogP2.30
Rot. Bonds1

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

2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169398896) has the molecular formula C11H7BrClN5O and a molecular weight of 340.57 g/mol. Its IUPAC name is 2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169398896
Molecular FormulaC11H7BrClN5O
Molecular Weight340.57 g/mol
Exact Mass338.95
IUPAC Name2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1c(Br)ccc(Cl)c1O
InChIInChI=1S/C11H7BrClN5O/c12-5-1-2-6(13)9(19)7(5)8-4(3-14)10(15)18-11(16)17-8/h1-2,19H,(H4,15,16,17,18)
InChIKeyJBOAGBCELLGEAJ-UHFFFAOYSA-N
XLogP2.30
TPSA121.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.57
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile (CID 169398896) is 2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1c(Br)ccc(Cl)c1O.
What is the InChIKey of 2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is JBOAGBCELLGEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN5O/c12-5-1-2-6(13)9(19)7(5)8-4(3-14)10(15)18-11(16)17-8/h1-2,19H,(H4,15,16,17,18).
What are the key properties of 2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 340.57 g/mol, XLogP of 2.30, 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-(6-bromo-3-chloro-2-hydroxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).