5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine

C11H10BrClN4 — CID 80765163

IUPAC5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H10BrClN4/c12-9-6-16-11(14)17-10(9)15-5-7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H3,14,15,16,17)
InChIKeyWGCIGVFFTZFBBM-UHFFFAOYSA-N
MW313.59 g/mol
LogP3.09
Rot. Bonds3

About 5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine

5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 80765163) has the molecular formula C11H10BrClN4 and a molecular weight of 313.59 g/mol. Its IUPAC name is 5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID80765163
Molecular FormulaC11H10BrClN4
Molecular Weight313.59 g/mol
Exact Mass311.98
IUPAC Name5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H10BrClN4/c12-9-6-16-11(14)17-10(9)15-5-7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H3,14,15,16,17)
InChIKeyWGCIGVFFTZFBBM-UHFFFAOYSA-N
XLogP3.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine (CID 80765163) is 5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine is Nc1ncc(Br)c(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is WGCIGVFFTZFBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN4/c12-9-6-16-11(14)17-10(9)15-5-7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H3,14,15,16,17).
What are the key properties of 5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 313.59 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80765163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).