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

C11H15ClFN3O — CID 88589837

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCCC(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)
InChIKeyFLSASPJMVTXEMW-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.37
Rot. Bonds2

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

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol (PubChem CID 88589837) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol
PubChem CID88589837
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCCC(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)
InChIKeyFLSASPJMVTXEMW-UHFFFAOYSA-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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Related Compounds

1-((2-Chloro-5-fluoropyrimidin-4-ylamino)methyl)cyclohexanol
CID 79075802
2-[[(2-Chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 79076822
2-chloro-5-fluoro-N-(3-methylcyclohexyl)pyrimidin-4-amine
CID 79080515
(3S)-3-[(2-chloro-5-fluoro-pyrimidin-4-yl)amino]cyclohexanol
CID 86667418
(3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-methylcyclohexanol
CID 86667419
(1R,2S,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexane-1,2-diol
CID 86667420
(1S,2S,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexane-1,2-diol
CID 86667421
(1R,2R,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexane-1,2-diol
CID 86667422
(1S,3S)-1-(aminomethyl)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexanol
CID 86667425
2-Chloro-5-fluoro-N-[(3S,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine
CID 86667426
N-{[(1S,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-hydroxycyclohexyl]methyl}acetamide
CID 86667427
(1R,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-(methylthiomethyl)cyclohexanol
CID 86667429

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol (CID 88589837) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol is CC1(O)CCCC(Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
The InChIKey is FLSASPJMVTXEMW-UHFFFAOYSA-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).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol?
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 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 88589837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).