4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine

C13H21FN4 — CID 80840747

IUPAC4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NC2CC(C)CC(C)C2)n1
InChIInChI=1S/C13H21FN4/c1-8-4-9(2)6-10(5-8)17-12-11(14)7-16-13(15-3)18-12/h7-10H,4-6H2,1-3H3,(H2,15,16,17,18)
InChIKeyBBYDEBFXNBTECC-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.89
Rot. Bonds3

About 4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine

4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80840747) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
PubChem CID80840747
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NC2CC(C)CC(C)C2)n1
InChIInChI=1S/C13H21FN4/c1-8-4-9(2)6-10(5-8)17-12-11(14)7-16-13(15-3)18-12/h7-10H,4-6H2,1-3H3,(H2,15,16,17,18)
InChIKeyBBYDEBFXNBTECC-UHFFFAOYSA-N
XLogP2.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine (CID 80840747) is 4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(F)c(NC2CC(C)CC(C)C2)n1.
What is the InChIKey of 4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is BBYDEBFXNBTECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4/c1-8-4-9(2)6-10(5-8)17-12-11(14)7-16-13(15-3)18-12/h7-10H,4-6H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 252.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dimethylcyclohexyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80840747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).