5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one

C17H27N3O4S — CID 3508356

IUPAC5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCc1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O
InChIInChI=1S/C17H27N3O4S/c1-2-3-4-5-6-7-13-15(22)18-17(19-16(13)23)25-12-14(21)20-8-10-24-11-9-20/h2-12H2,1H3,(H2,18,19,22,23)
InChIKeyPWTJENVTSQWZAN-UHFFFAOYSA-N
MW369.49 g/mol
LogP1.94
Rot. Bonds9

About 5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one

5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 3508356) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID3508356
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCc1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O
InChIInChI=1S/C17H27N3O4S/c1-2-3-4-5-6-7-13-15(22)18-17(19-16(13)23)25-12-14(21)20-8-10-24-11-9-20/h2-12H2,1H3,(H2,18,19,22,23)
InChIKeyPWTJENVTSQWZAN-UHFFFAOYSA-N
XLogP1.94
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one (CID 3508356) is 5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one is CCCCCCCc1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O.
What is the InChIKey of 5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is PWTJENVTSQWZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-2-3-4-5-6-7-13-15(22)18-17(19-16(13)23)25-12-14(21)20-8-10-24-11-9-20/h2-12H2,1H3,(H2,18,19,22,23).
What are the key properties of 5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 369.49 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 3508356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).