trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate

C13H17ClFN3O3 — CID 88589851

IUPACtrans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCCC(Nc2nc(Cl)ncc2F)[C@H]1O
InChIInChI=1S/C13H17ClFN3O3/c1-13(11(20)21-2)5-3-4-8(9(13)19)17-10-7(15)6-16-12(14)18-10/h6,8-9,19H,3-5H2,1-2H3,(H,16,17,18)/t8?,9-,13+/m1/s1
InChIKeyQHQGNQWGRFSWQS-OASAKOPFSA-N
MW317.75 g/mol
LogP1.77
Rot. Bonds3

About trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate

trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate (PubChem CID 88589851) has the molecular formula C13H17ClFN3O3 and a molecular weight of 317.75 g/mol. Its IUPAC name is trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate
PubChem CID88589851
Molecular FormulaC13H17ClFN3O3
Molecular Weight317.75 g/mol
Exact Mass317.09
IUPAC Nametrans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCCC(Nc2nc(Cl)ncc2F)[C@H]1O
InChIInChI=1S/C13H17ClFN3O3/c1-13(11(20)21-2)5-3-4-8(9(13)19)17-10-7(15)6-16-12(14)18-10/h6,8-9,19H,3-5H2,1-2H3,(H,16,17,18)/t8?,9-,13+/m1/s1
InChIKeyQHQGNQWGRFSWQS-OASAKOPFSA-N
XLogP1.77
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate (CID 88589851) is trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate is COC(=O)[C@@]1(C)CCCC(Nc2nc(Cl)ncc2F)[C@H]1O.
What is the InChIKey of trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate?
The InChIKey is QHQGNQWGRFSWQS-OASAKOPFSA-N. The full InChI is InChI=1S/C13H17ClFN3O3/c1-13(11(20)21-2)5-3-4-8(9(13)19)17-10-7(15)6-16-12(14)18-10/h6,8-9,19H,3-5H2,1-2H3,(H,16,17,18)/t8?,9-,13+/m1/s1.
What are the key properties of trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate?
trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate has a molecular weight of 317.75 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 88589851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).