cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol

C11H15ClFN3O — CID 87340467

IUPACcis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol
SMILESC[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H15ClFN3O/c1-11(17)4-2-3-7(5-11)15-9-8(13)6-14-10(12)16-9/h6-7,17H,2-5H2,1H3,(H,14,15,16)/t7-,11-/m0/s1
InChIKeyFLSASPJMVTXEMW-CPCISQLKSA-N
MW259.71 g/mol
LogP2.37
Rot. Bonds2

About cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol

cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol (PubChem CID 87340467) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol
PubChem CID87340467
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Namecis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol
SMILESC[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H15ClFN3O/c1-11(17)4-2-3-7(5-11)15-9-8(13)6-14-10(12)16-9/h6-7,17H,2-5H2,1H3,(H,14,15,16)/t7-,11-/m0/s1
InChIKeyFLSASPJMVTXEMW-CPCISQLKSA-N
XLogP2.37
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
The IUPAC name of cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol (CID 87340467) is cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol is C[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
The InChIKey is FLSASPJMVTXEMW-CPCISQLKSA-N. The full InChI is InChI=1S/C11H15ClFN3O/c1-11(17)4-2-3-7(5-11)15-9-8(13)6-14-10(12)16-9/h6-7,17H,2-5H2,1H3,(H,14,15,16)/t7-,11-/m0/s1.
What are the key properties of cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol has a molecular weight of 259.71 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 87340467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).