5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one

C14H21N3O4S — CID 705102

IUPAC5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC[C@@H](C)c1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O
InChIInChI=1S/C14H21N3O4S/c1-3-9(2)11-12(19)15-14(16-13(11)20)22-8-10(18)17-4-6-21-7-5-17/h9H,3-8H2,1-2H3,(H2,15,16,19,20)/t9-/m1/s1
InChIKeyVIERXFRUTKANBA-SECBINFHSA-N
MW327.41 g/mol
LogP0.94
Rot. Bonds5

About 5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one

5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 705102) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID705102
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC[C@@H](C)c1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O
InChIInChI=1S/C14H21N3O4S/c1-3-9(2)11-12(19)15-14(16-13(11)20)22-8-10(18)17-4-6-21-7-5-17/h9H,3-8H2,1-2H3,(H2,15,16,19,20)/t9-/m1/s1
InChIKeyVIERXFRUTKANBA-SECBINFHSA-N
XLogP0.94
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one (CID 705102) is 5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one is CC[C@@H](C)c1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O.
What is the InChIKey of 5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is VIERXFRUTKANBA-SECBINFHSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-3-9(2)11-12(19)15-14(16-13(11)20)22-8-10(18)17-4-6-21-7-5-17/h9H,3-8H2,1-2H3,(H2,15,16,19,20)/t9-/m1/s1.
What are the key properties of 5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 327.41 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-butan-2-yl]-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 705102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).