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

C11H15ClFN3O — CID 141284467

IUPAC(1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol
SMILESC[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)[C@@H]1O
InChIInChI=1S/C11H15ClFN3O/c1-6-3-2-4-8(9(6)17)15-10-7(13)5-14-11(12)16-10/h5-6,8-9,17H,2-4H2,1H3,(H,14,15,16)/t6-,8+,9-/m1/s1
InChIKeyCUXGKDKBXMYUOU-BWVDBABLSA-N
MW259.71 g/mol
LogP2.23
Rot. Bonds2

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

(1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol (PubChem CID 141284467) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is (1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol
PubChem CID141284467
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Name(1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol
SMILESC[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)[C@@H]1O
InChIInChI=1S/C11H15ClFN3O/c1-6-3-2-4-8(9(6)17)15-10-7(13)5-14-11(12)16-10/h5-6,8-9,17H,2-4H2,1H3,(H,14,15,16)/t6-,8+,9-/m1/s1
InChIKeyCUXGKDKBXMYUOU-BWVDBABLSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol?
The IUPAC name of (1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol (CID 141284467) is (1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol is C[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)[C@@H]1O.
What is the InChIKey of (1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol?
The InChIKey is CUXGKDKBXMYUOU-BWVDBABLSA-N. The full InChI is InChI=1S/C11H15ClFN3O/c1-6-3-2-4-8(9(6)17)15-10-7(13)5-14-11(12)16-10/h5-6,8-9,17H,2-4H2,1H3,(H,14,15,16)/t6-,8+,9-/m1/s1.
What are the key properties of (1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol?
(1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol has a molecular weight of 259.71 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6-methylcyclohexan-1-ol is sourced from PubChem (CID 141284467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).