4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine

C12H19FN4 — CID 80840191

IUPAC4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine
SMILESCC1CC(C)CC(Nc2nc(N)ncc2F)C1
InChIInChI=1S/C12H19FN4/c1-7-3-8(2)5-9(4-7)16-11-10(13)6-15-12(14)17-11/h6-9H,3-5H2,1-2H3,(H3,14,15,16,17)
InChIKeyWGDQDENYPBALQZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.43
Rot. Bonds2

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

4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 80840191) has the molecular formula C12H19FN4 and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID80840191
Molecular FormulaC12H19FN4
Molecular Weight238.31 g/mol
Exact Mass238.16
IUPAC Name4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine
SMILESCC1CC(C)CC(Nc2nc(N)ncc2F)C1
InChIInChI=1S/C12H19FN4/c1-7-3-8(2)5-9(4-7)16-11-10(13)6-15-12(14)17-11/h6-9H,3-5H2,1-2H3,(H3,14,15,16,17)
InChIKeyWGDQDENYPBALQZ-UHFFFAOYSA-N
XLogP2.43
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.43
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-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine (CID 80840191) is 4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine is CC1CC(C)CC(Nc2nc(N)ncc2F)C1.
What is the InChIKey of 4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is WGDQDENYPBALQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4/c1-7-3-8(2)5-9(4-7)16-11-10(13)6-15-12(14)17-11/h6-9H,3-5H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine?
4-N-(3,5-dimethylcyclohexyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 238.31 g/mol, XLogP of 2.43, 2 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-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80840191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).