cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol

C11H15ClFN3O2 — CID 88589933

IUPACcis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol
SMILESCO[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1O
InChIInChI=1S/C11H15ClFN3O2/c1-18-8-4-2-3-7(9(8)17)15-10-6(13)5-14-11(12)16-10/h5,7-9,17H,2-4H2,1H3,(H,14,15,16)/t7-,8+,9?/m0/s1
InChIKeyQJPBZKJGEAGYSE-ZQTLJVIJSA-N
MW275.71 g/mol
LogP1.61
Rot. Bonds3

About cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol

cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol (PubChem CID 88589933) has the molecular formula C11H15ClFN3O2 and a molecular weight of 275.71 g/mol. Its IUPAC name is cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol.

Molecular Properties

Compound Namecis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol
PubChem CID88589933
Molecular FormulaC11H15ClFN3O2
Molecular Weight275.71 g/mol
Exact Mass275.08
IUPAC Namecis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol
SMILESCO[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1O
InChIInChI=1S/C11H15ClFN3O2/c1-18-8-4-2-3-7(9(8)17)15-10-6(13)5-14-11(12)16-10/h5,7-9,17H,2-4H2,1H3,(H,14,15,16)/t7-,8+,9?/m0/s1
InChIKeyQJPBZKJGEAGYSE-ZQTLJVIJSA-N
XLogP1.61
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol?
The IUPAC name of cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol (CID 88589933) is cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol.
What is the SMILES notation for cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol?
The canonical SMILES for cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol is CO[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1O.
What is the InChIKey of cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol?
The InChIKey is QJPBZKJGEAGYSE-ZQTLJVIJSA-N. The full InChI is InChI=1S/C11H15ClFN3O2/c1-18-8-4-2-3-7(9(8)17)15-10-6(13)5-14-11(12)16-10/h5,7-9,17H,2-4H2,1H3,(H,14,15,16)/t7-,8+,9?/m0/s1.
What are the key properties of cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol?
cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol has a molecular weight of 275.71 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methoxycyclohexan-1-ol is sourced from PubChem (CID 88589933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).