2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one

C15H15N3O2S — CID 135824703

IUPAC2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2nc3ccccc3o2)n1
InChIInChI=1S/C15H15N3O2S/c1-2-5-10-8-13(19)18-15(16-10)21-9-14-17-11-6-3-4-7-12(11)20-14/h3-4,6-8H,2,5,9H2,1H3,(H,16,18,19)
InChIKeyRLZZWUPFXZAVOI-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.16
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one

2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one (PubChem CID 135824703) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
PubChem CID135824703
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2nc3ccccc3o2)n1
InChIInChI=1S/C15H15N3O2S/c1-2-5-10-8-13(19)18-15(16-10)21-9-14-17-11-6-3-4-7-12(11)20-14/h3-4,6-8H,2,5,9H2,1H3,(H,16,18,19)
InChIKeyRLZZWUPFXZAVOI-UHFFFAOYSA-N
XLogP3.16
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one (CID 135824703) is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2nc3ccccc3o2)n1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is RLZZWUPFXZAVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-2-5-10-8-13(19)18-15(16-10)21-9-14-17-11-6-3-4-7-12(11)20-14/h3-4,6-8H,2,5,9H2,1H3,(H,16,18,19).
What are the key properties of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 301.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135824703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).