cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine

C10H14ClFN4 — CID 86667454

IUPACcis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine
SMILESN[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C10H14ClFN4/c11-10-14-5-8(12)9(16-10)15-7-3-1-2-6(13)4-7/h5-7H,1-4,13H2,(H,14,15,16)/t6-,7+/m1/s1
InChIKeyBJESDUDDDWYDHV-RQJHMYQMSA-N
MW244.70 g/mol
LogP1.95
Rot. Bonds2

About cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine

cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine (PubChem CID 86667454) has the molecular formula C10H14ClFN4 and a molecular weight of 244.70 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine
PubChem CID86667454
Molecular FormulaC10H14ClFN4
Molecular Weight244.70 g/mol
Exact Mass244.09
IUPAC Namecis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine
SMILESN[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C10H14ClFN4/c11-10-14-5-8(12)9(16-10)15-7-3-1-2-6(13)4-7/h5-7H,1-4,13H2,(H,14,15,16)/t6-,7+/m1/s1
InChIKeyBJESDUDDDWYDHV-RQJHMYQMSA-N
XLogP1.95
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-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-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine (CID 86667454) is cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine is N[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine?
The InChIKey is BJESDUDDDWYDHV-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H14ClFN4/c11-10-14-5-8(12)9(16-10)15-7-3-1-2-6(13)4-7/h5-7H,1-4,13H2,(H,14,15,16)/t6-,7+/m1/s1.
What are the key properties of cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine?
cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine has a molecular weight of 244.70 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine is sourced from PubChem (CID 86667454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).