5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine

C13H21BrN4 — CID 80849952

IUPAC5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NC2CCCCC2(C)C)n1
InChIInChI=1S/C13H21BrN4/c1-13(2)7-5-4-6-10(13)17-11-9(14)8-16-12(15-3)18-11/h8,10H,4-7H2,1-3H3,(H2,15,16,17,18)
InChIKeyZXESVLPYBGJXKK-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.66
Rot. Bonds3

About 5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine

5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80849952) has the molecular formula C13H21BrN4 and a molecular weight of 313.24 g/mol. Its IUPAC name is 5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID80849952
Molecular FormulaC13H21BrN4
Molecular Weight313.24 g/mol
Exact Mass312.09
IUPAC Name5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NC2CCCCC2(C)C)n1
InChIInChI=1S/C13H21BrN4/c1-13(2)7-5-4-6-10(13)17-11-9(14)8-16-12(15-3)18-11/h8,10H,4-7H2,1-3H3,(H2,15,16,17,18)
InChIKeyZXESVLPYBGJXKK-UHFFFAOYSA-N
XLogP3.66
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.66
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-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine (CID 80849952) is 5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(Br)c(NC2CCCCC2(C)C)n1.
What is the InChIKey of 5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is ZXESVLPYBGJXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4/c1-13(2)7-5-4-6-10(13)17-11-9(14)8-16-12(15-3)18-11/h8,10H,4-7H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine?
5-bromo-4-N-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 313.24 g/mol, XLogP of 3.66, 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-(2,2-dimethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80849952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).