2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C17H22N4O3S2 — CID 135415444

IUPAC2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)CSc2nc(CCC)cc(=O)[nH]2)n1
InChIInChI=1S/C17H22N4O3S2/c1-3-5-11-7-14(23)20-16(18-11)25-9-13(22)10-26-17-19-12(6-4-2)8-15(24)21-17/h7-8H,3-6,9-10H2,1-2H3,(H,18,20,23)(H,19,21,24)
InChIKeyRAFHALUWXUJNGM-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.21
Rot. Bonds10

About 2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135415444) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135415444
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)CSc2nc(CCC)cc(=O)[nH]2)n1
InChIInChI=1S/C17H22N4O3S2/c1-3-5-11-7-14(23)20-16(18-11)25-9-13(22)10-26-17-19-12(6-4-2)8-15(24)21-17/h7-8H,3-6,9-10H2,1-2H3,(H,18,20,23)(H,19,21,24)
InChIKeyRAFHALUWXUJNGM-UHFFFAOYSA-N
XLogP2.21
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135415444) is 2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)CSc2nc(CCC)cc(=O)[nH]2)n1.
What is the InChIKey of 2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is RAFHALUWXUJNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-3-5-11-7-14(23)20-16(18-11)25-9-13(22)10-26-17-19-12(6-4-2)8-15(24)21-17/h7-8H,3-6,9-10H2,1-2H3,(H,18,20,23)(H,19,21,24).
What are the key properties of 2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 394.52 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135415444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).