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

C13H17ClFN3O2 — CID 86667436

IUPACtrans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H17ClFN3O2/c1-13(11(19)20-2)5-3-4-8(6-13)17-10-9(15)7-16-12(14)18-10/h7-8H,3-6H2,1-2H3,(H,16,17,18)/t8-,13+/m0/s1
InChIKeyUMDCVSMFBLZBSA-ISVAXAHUSA-N
MW301.75 g/mol
LogP2.80
Rot. Bonds3

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

trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate (PubChem CID 86667436) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate
PubChem CID86667436
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Nametrans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H17ClFN3O2/c1-13(11(19)20-2)5-3-4-8(6-13)17-10-9(15)7-16-12(14)18-10/h7-8H,3-6H2,1-2H3,(H,16,17,18)/t8-,13+/m0/s1
InChIKeyUMDCVSMFBLZBSA-ISVAXAHUSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate (CID 86667436) is trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate is COC(=O)[C@]1(C)CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate?
The InChIKey is UMDCVSMFBLZBSA-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c1-13(11(19)20-2)5-3-4-8(6-13)17-10-9(15)7-16-12(14)18-10/h7-8H,3-6H2,1-2H3,(H,16,17,18)/t8-,13+/m0/s1.
What are the key properties of trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate?
trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate has a molecular weight of 301.75 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 86667436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).