2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile

C11H6BrClN4 — CID 107544923

IUPAC2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2cc(Cl)ccc2Br)n1
InChIInChI=1S/C11H6BrClN4/c12-9-2-1-7(13)5-10(9)17-11-15-4-3-8(6-14)16-11/h1-5H,(H,15,16,17)
InChIKeyTXJOHPLDLSRYMQ-UHFFFAOYSA-N
MW309.55 g/mol
LogP3.51
Rot. Bonds2

About 2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile

2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile (PubChem CID 107544923) has the molecular formula C11H6BrClN4 and a molecular weight of 309.55 g/mol. Its IUPAC name is 2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile
PubChem CID107544923
Molecular FormulaC11H6BrClN4
Molecular Weight309.55 g/mol
Exact Mass307.95
IUPAC Name2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2cc(Cl)ccc2Br)n1
InChIInChI=1S/C11H6BrClN4/c12-9-2-1-7(13)5-10(9)17-11-15-4-3-8(6-14)16-11/h1-5H,(H,15,16,17)
InChIKeyTXJOHPLDLSRYMQ-UHFFFAOYSA-N
XLogP3.51
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile (CID 107544923) is 2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile is N#Cc1ccnc(Nc2cc(Cl)ccc2Br)n1.
What is the InChIKey of 2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile?
The InChIKey is TXJOHPLDLSRYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClN4/c12-9-2-1-7(13)5-10(9)17-11-15-4-3-8(6-14)16-11/h1-5H,(H,15,16,17).
What are the key properties of 2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile?
2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile has a molecular weight of 309.55 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107544923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).