2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C16H18N2O3S — CID 135431373

IUPAC2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(C(=O)C(C)Sc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H18N2O3S/c1-4-21-13-7-5-12(6-8-13)15(20)11(3)22-16-17-10(2)9-14(19)18-16/h5-9,11H,4H2,1-3H3,(H,17,18,19)
InChIKeyJDSXBAFMIVHDNS-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.84
Rot. Bonds6

About 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135431373) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135431373
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(C(=O)C(C)Sc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H18N2O3S/c1-4-21-13-7-5-12(6-8-13)15(20)11(3)22-16-17-10(2)9-14(19)18-16/h5-9,11H,4H2,1-3H3,(H,17,18,19)
InChIKeyJDSXBAFMIVHDNS-UHFFFAOYSA-N
XLogP2.84
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135431373) is 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one is CCOc1ccc(C(=O)C(C)Sc2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is JDSXBAFMIVHDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-21-13-7-5-12(6-8-13)15(20)11(3)22-16-17-10(2)9-14(19)18-16/h5-9,11H,4H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 318.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135431373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).