(3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

C19H19N5O4S — CID 170326198

IUPAC(3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCOc1cc(-c2cc([C@]3(O)CCN(C)C3=O)on2)nc(-c2ccnc(SC)n2)c1
InChIInChI=1S/C19H19N5O4S/c1-24-7-5-19(26,17(24)25)16-10-15(23-28-16)14-9-11(27-2)8-13(21-14)12-4-6-20-18(22-12)29-3/h4,6,8-10,26H,5,7H2,1-3H3/t19-/m1/s1
InChIKeyTWADACAXHXXSAL-LJQANCHMSA-N
MW413.46 g/mol
LogP1.97
Rot. Bonds5

About (3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

(3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 170326198) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID170326198
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name(3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCOc1cc(-c2cc([C@]3(O)CCN(C)C3=O)on2)nc(-c2ccnc(SC)n2)c1
InChIInChI=1S/C19H19N5O4S/c1-24-7-5-19(26,17(24)25)16-10-15(23-28-16)14-9-11(27-2)8-13(21-14)12-4-6-20-18(22-12)29-3/h4,6,8-10,26H,5,7H2,1-3H3/t19-/m1/s1
InChIKeyTWADACAXHXXSAL-LJQANCHMSA-N
XLogP1.97
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (CID 170326198) is (3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is COc1cc(-c2cc([C@]3(O)CCN(C)C3=O)on2)nc(-c2ccnc(SC)n2)c1.
What is the InChIKey of (3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is TWADACAXHXXSAL-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-24-7-5-19(26,17(24)25)16-10-15(23-28-16)14-9-11(27-2)8-13(21-14)12-4-6-20-18(22-12)29-3/h4,6,8-10,26H,5,7H2,1-3H3/t19-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
(3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 413.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).