methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate

C13H19ClFN3O3 — CID 138646870

IUPACmethyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate
SMILESCOC(=O)CCCC[C@H](Nc1nc(Cl)ncc1F)[C@H](C)O
InChIInChI=1S/C13H19ClFN3O3/c1-8(19)10(5-3-4-6-11(20)21-2)17-12-9(15)7-16-13(14)18-12/h7-8,10,19H,3-6H2,1-2H3,(H,16,17,18)/t8-,10-/m0/s1
InChIKeyPHGQSVVGANJEDR-WPRPVWTQSA-N
MW319.76 g/mol
LogP2.16
Rot. Bonds8

About methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate

methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate (PubChem CID 138646870) has the molecular formula C13H19ClFN3O3 and a molecular weight of 319.76 g/mol. Its IUPAC name is methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate.

Molecular Properties

Compound Namemethyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate
PubChem CID138646870
Molecular FormulaC13H19ClFN3O3
Molecular Weight319.76 g/mol
Exact Mass319.11
IUPAC Namemethyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate
SMILESCOC(=O)CCCC[C@H](Nc1nc(Cl)ncc1F)[C@H](C)O
InChIInChI=1S/C13H19ClFN3O3/c1-8(19)10(5-3-4-6-11(20)21-2)17-12-9(15)7-16-13(14)18-12/h7-8,10,19H,3-6H2,1-2H3,(H,16,17,18)/t8-,10-/m0/s1
InChIKeyPHGQSVVGANJEDR-WPRPVWTQSA-N
XLogP2.16
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate?
The IUPAC name of methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate (CID 138646870) is methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate.
What is the SMILES notation for methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate?
The canonical SMILES for methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate is COC(=O)CCCC[C@H](Nc1nc(Cl)ncc1F)[C@H](C)O.
What is the InChIKey of methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate?
The InChIKey is PHGQSVVGANJEDR-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H19ClFN3O3/c1-8(19)10(5-3-4-6-11(20)21-2)17-12-9(15)7-16-13(14)18-12/h7-8,10,19H,3-6H2,1-2H3,(H,16,17,18)/t8-,10-/m0/s1.
What are the key properties of methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate?
methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate has a molecular weight of 319.76 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate is sourced from PubChem (CID 138646870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).