4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine

C13H14BrClN4O — CID 82862437

IUPAC4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(Nc2ccc(Br)c(OC)c2)n1
InChIInChI=1S/C13H14BrClN4O/c1-3-16-13-17-7-10(15)12(19-13)18-8-4-5-9(14)11(6-8)20-2/h4-7H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyZYBXXQGTNAURJZ-UHFFFAOYSA-N
MW357.64 g/mol
LogP4.08
Rot. Bonds5

About 4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine

4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 82862437) has the molecular formula C13H14BrClN4O and a molecular weight of 357.64 g/mol. Its IUPAC name is 4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
PubChem CID82862437
Molecular FormulaC13H14BrClN4O
Molecular Weight357.64 g/mol
Exact Mass356.00
IUPAC Name4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(Nc2ccc(Br)c(OC)c2)n1
InChIInChI=1S/C13H14BrClN4O/c1-3-16-13-17-7-10(15)12(19-13)18-8-4-5-9(14)11(6-8)20-2/h4-7H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyZYBXXQGTNAURJZ-UHFFFAOYSA-N
XLogP4.08
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine (CID 82862437) is 4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine is CCNc1ncc(Cl)c(Nc2ccc(Br)c(OC)c2)n1.
What is the InChIKey of 4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is ZYBXXQGTNAURJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4O/c1-3-16-13-17-7-10(15)12(19-13)18-8-4-5-9(14)11(6-8)20-2/h4-7H,3H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 357.64 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 82862437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).