2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one

C16H25N3O3S — CID 4053241

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C16H25N3O3S/c1-11(2)9-12-14(21)17-16(18-15(12)22)23-10-13(20)19-7-5-3-4-6-8-19/h11H,3-10H2,1-2H3,(H2,17,18,21,22)
InChIKeyPXAMVHRSEUNQMS-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.17
Rot. Bonds5

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one (PubChem CID 4053241) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one
PubChem CID4053241
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one
SMILESCC(C)Cc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C16H25N3O3S/c1-11(2)9-12-14(21)17-16(18-15(12)22)23-10-13(20)19-7-5-3-4-6-8-19/h11H,3-10H2,1-2H3,(H2,17,18,21,22)
InChIKeyPXAMVHRSEUNQMS-UHFFFAOYSA-N
XLogP2.17
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one (CID 4053241) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one is CC(C)Cc1c(O)nc(SCC(=O)N2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one?
The InChIKey is PXAMVHRSEUNQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-11(2)9-12-14(21)17-16(18-15(12)22)23-10-13(20)19-7-5-3-4-6-8-19/h11H,3-10H2,1-2H3,(H2,17,18,21,22).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one has a molecular weight of 339.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 4053241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).