[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate

C14H19ClN3O3S- — CID 175267852

IUPAC[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate
SMILESO=S([O-])CC1(c2cc(N3CCOCC3)nc(Cl)n2)CCCC1
InChIInChI=1S/C14H20ClN3O3S/c15-13-16-11(14(10-22(19)20)3-1-2-4-14)9-12(17-13)18-5-7-21-8-6-18/h9H,1-8,10H2,(H,19,20)/p-1
InChIKeyRUQWKHSKIPBHRI-UHFFFAOYSA-M
MW344.84 g/mol
LogP1.66
Rot. Bonds4

About [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate

[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate (PubChem CID 175267852) has the molecular formula C14H19ClN3O3S- and a molecular weight of 344.84 g/mol. Its IUPAC name is [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate.

Molecular Properties

Compound Name[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate
PubChem CID175267852
Molecular FormulaC14H19ClN3O3S-
Molecular Weight344.84 g/mol
Exact Mass344.08
IUPAC Name[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate
SMILESO=S([O-])CC1(c2cc(N3CCOCC3)nc(Cl)n2)CCCC1
InChIInChI=1S/C14H20ClN3O3S/c15-13-16-11(14(10-22(19)20)3-1-2-4-14)9-12(17-13)18-5-7-21-8-6-18/h9H,1-8,10H2,(H,19,20)/p-1
InChIKeyRUQWKHSKIPBHRI-UHFFFAOYSA-M
XLogP1.66
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate?
The IUPAC name of [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate (CID 175267852) is [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate.
What is the SMILES notation for [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate?
The canonical SMILES for [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate is O=S([O-])CC1(c2cc(N3CCOCC3)nc(Cl)n2)CCCC1.
What is the InChIKey of [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate?
The InChIKey is RUQWKHSKIPBHRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20ClN3O3S/c15-13-16-11(14(10-22(19)20)3-1-2-4-14)9-12(17-13)18-5-7-21-8-6-18/h9H,1-8,10H2,(H,19,20)/p-1.
What are the key properties of [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate?
[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate has a molecular weight of 344.84 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate is sourced from PubChem (CID 175267852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).