2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C16H20N2O3S — CID 135561418

IUPAC2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C16H20N2O3S/c1-4-5-12-8-15(19)18-16(17-12)22-10-11-6-13(20-2)9-14(7-11)21-3/h6-9H,4-5,10H2,1-3H3,(H,17,18,19)
InChIKeyFDXDERISNLVDMO-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.03
Rot. Bonds7

About 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135561418) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135561418
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C16H20N2O3S/c1-4-5-12-8-15(19)18-16(17-12)22-10-11-6-13(20-2)9-14(7-11)21-3/h6-9H,4-5,10H2,1-3H3,(H,17,18,19)
InChIKeyFDXDERISNLVDMO-UHFFFAOYSA-N
XLogP3.03
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135561418) is 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2cc(OC)cc(OC)c2)n1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is FDXDERISNLVDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-5-12-8-15(19)18-16(17-12)22-10-11-6-13(20-2)9-14(7-11)21-3/h6-9H,4-5,10H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 320.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135561418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).