3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine

C11H16ClFN4 — CID 86667457

IUPAC3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine
SMILESCC1CC(N)CC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H16ClFN4/c1-6-2-7(14)4-8(3-6)16-10-9(13)5-15-11(12)17-10/h5-8H,2-4,14H2,1H3,(H,15,16,17)
InChIKeyCMKPBWFDZIDZLS-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.20
Rot. Bonds2

About 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine

3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine (PubChem CID 86667457) has the molecular formula C11H16ClFN4 and a molecular weight of 258.73 g/mol. Its IUPAC name is 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine
PubChem CID86667457
Molecular FormulaC11H16ClFN4
Molecular Weight258.73 g/mol
Exact Mass258.10
IUPAC Name3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine
SMILESCC1CC(N)CC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H16ClFN4/c1-6-2-7(14)4-8(3-6)16-10-9(13)5-15-11(12)17-10/h5-8H,2-4,14H2,1H3,(H,15,16,17)
InChIKeyCMKPBWFDZIDZLS-UHFFFAOYSA-N
XLogP2.20
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-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 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine?
The IUPAC name of 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine (CID 86667457) is 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine.
What is the SMILES notation for 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine?
The canonical SMILES for 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine is CC1CC(N)CC(Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine?
The InChIKey is CMKPBWFDZIDZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN4/c1-6-2-7(14)4-8(3-6)16-10-9(13)5-15-11(12)17-10/h5-8H,2-4,14H2,1H3,(H,15,16,17).
What are the key properties of 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine?
3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine has a molecular weight of 258.73 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-5-fluoropyrimidin-4-yl)-5-methylcyclohexane-1,3-diamine is sourced from PubChem (CID 86667457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).