4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol

C18H22F2N4O2S2 — CID 143423388

IUPAC4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol
SMILESOCC(O)CCc1cc(NSN2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C18H22F2N4O2S2/c19-15-4-1-3-12(17(15)20)11-27-18-21-13(5-6-14(26)10-25)9-16(22-18)23-28-24-7-2-8-24/h1,3-4,9,14,25-26H,2,5-8,10-11H2,(H,21,22,23)
InChIKeyADDNRNVNOVGXMB-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.01
Rot. Bonds10

About 4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol

4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol (PubChem CID 143423388) has the molecular formula C18H22F2N4O2S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol.

Molecular Properties

Compound Name4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol
PubChem CID143423388
Molecular FormulaC18H22F2N4O2S2
Molecular Weight428.53 g/mol
Exact Mass428.12
IUPAC Name4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol
SMILESOCC(O)CCc1cc(NSN2CCC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C18H22F2N4O2S2/c19-15-4-1-3-12(17(15)20)11-27-18-21-13(5-6-14(26)10-25)9-16(22-18)23-28-24-7-2-8-24/h1,3-4,9,14,25-26H,2,5-8,10-11H2,(H,21,22,23)
InChIKeyADDNRNVNOVGXMB-UHFFFAOYSA-N
XLogP3.01
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol?
The IUPAC name of 4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol (CID 143423388) is 4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol.
What is the SMILES notation for 4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol?
The canonical SMILES for 4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol is OCC(O)CCc1cc(NSN2CCC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of 4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol?
The InChIKey is ADDNRNVNOVGXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2S2/c19-15-4-1-3-12(17(15)20)11-27-18-21-13(5-6-14(26)10-25)9-16(22-18)23-28-24-7-2-8-24/h1,3-4,9,14,25-26H,2,5-8,10-11H2,(H,21,22,23).
What are the key properties of 4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol?
4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol has a molecular weight of 428.53 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(azetidin-1-ylsulfanylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]butane-1,2-diol is sourced from PubChem (CID 143423388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).