5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one

C17H21ClN4O5S — CID 171660278

IUPAC5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
SMILESCS(=O)(=O)CCn1cc(-c2nc(N[C@@H]3CCOC[C@H]3O)ncc2Cl)ccc1=O
InChIInChI=1S/C17H21ClN4O5S/c1-28(25,26)7-5-22-9-11(2-3-15(22)24)16-12(18)8-19-17(21-16)20-13-4-6-27-10-14(13)23/h2-3,8-9,13-14,23H,4-7,10H2,1H3,(H,19,20,21)/t13-,14-/m1/s1
InChIKeyNLFJYPXOLIJRMD-ZIAGYGMSSA-N
MW428.90 g/mol
LogP0.56
Rot. Bonds6

About 5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one

5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one (PubChem CID 171660278) has the molecular formula C17H21ClN4O5S and a molecular weight of 428.90 g/mol. Its IUPAC name is 5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
PubChem CID171660278
Molecular FormulaC17H21ClN4O5S
Molecular Weight428.90 g/mol
Exact Mass428.09
IUPAC Name5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
SMILESCS(=O)(=O)CCn1cc(-c2nc(N[C@@H]3CCOC[C@H]3O)ncc2Cl)ccc1=O
InChIInChI=1S/C17H21ClN4O5S/c1-28(25,26)7-5-22-9-11(2-3-15(22)24)16-12(18)8-19-17(21-16)20-13-4-6-27-10-14(13)23/h2-3,8-9,13-14,23H,4-7,10H2,1H3,(H,19,20,21)/t13-,14-/m1/s1
InChIKeyNLFJYPXOLIJRMD-ZIAGYGMSSA-N
XLogP0.56
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one?
The IUPAC name of 5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one (CID 171660278) is 5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one.
What is the SMILES notation for 5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one?
The canonical SMILES for 5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one is CS(=O)(=O)CCn1cc(-c2nc(N[C@@H]3CCOC[C@H]3O)ncc2Cl)ccc1=O.
What is the InChIKey of 5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one?
The InChIKey is NLFJYPXOLIJRMD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H21ClN4O5S/c1-28(25,26)7-5-22-9-11(2-3-15(22)24)16-12(18)8-19-17(21-16)20-13-4-6-27-10-14(13)23/h2-3,8-9,13-14,23H,4-7,10H2,1H3,(H,19,20,21)/t13-,14-/m1/s1.
What are the key properties of 5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one?
5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one has a molecular weight of 428.90 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one is sourced from PubChem (CID 171660278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).