cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine

C13H20F2N4 — CID 137494569

IUPACcis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCc1nc(CCF)nc(N[C@@H]2CCC[C@H](N)C2)c1F
InChIInChI=1S/C13H20F2N4/c1-8-12(15)13(19-11(17-8)5-6-14)18-10-4-2-3-9(16)7-10/h9-10H,2-7,16H2,1H3,(H,17,18,19)/t9-,10+/m0/s1
InChIKeyYNUQLRYVQBMKMZ-VHSXEESVSA-N
MW270.33 g/mol
LogP2.12
Rot. Bonds4

About cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine

cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 137494569) has the molecular formula C13H20F2N4 and a molecular weight of 270.33 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID137494569
Molecular FormulaC13H20F2N4
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Namecis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCc1nc(CCF)nc(N[C@@H]2CCC[C@H](N)C2)c1F
InChIInChI=1S/C13H20F2N4/c1-8-12(15)13(19-11(17-8)5-6-14)18-10-4-2-3-9(16)7-10/h9-10H,2-7,16H2,1H3,(H,17,18,19)/t9-,10+/m0/s1
InChIKeyYNUQLRYVQBMKMZ-VHSXEESVSA-N
XLogP2.12
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-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 cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine (CID 137494569) is cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine is Cc1nc(CCF)nc(N[C@@H]2CCC[C@H](N)C2)c1F.
What is the InChIKey of cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is YNUQLRYVQBMKMZ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20F2N4/c1-8-12(15)13(19-11(17-8)5-6-14)18-10-4-2-3-9(16)7-10/h9-10H,2-7,16H2,1H3,(H,17,18,19)/t9-,10+/m0/s1.
What are the key properties of cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine?
cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 270.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-N-[5-fluoro-2-(2-fluoroethyl)-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 137494569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).