2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one

C21H22N2O3S — CID 136687452

IUPAC2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
SMILESCc1ccc(OCCCSc2nc(COc3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H22N2O3S/c1-16-8-10-19(11-9-16)25-12-5-13-27-21-22-17(14-20(24)23-21)15-26-18-6-3-2-4-7-18/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,22,23,24)
InChIKeyCIBYGHBHWLRXLZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.22
Rot. Bonds9

About 2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one

2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136687452) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
PubChem CID136687452
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
SMILESCc1ccc(OCCCSc2nc(COc3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H22N2O3S/c1-16-8-10-19(11-9-16)25-12-5-13-27-21-22-17(14-20(24)23-21)15-26-18-6-3-2-4-7-18/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,22,23,24)
InChIKeyCIBYGHBHWLRXLZ-UHFFFAOYSA-N
XLogP4.22
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one (CID 136687452) is 2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one is Cc1ccc(OCCCSc2nc(COc3ccccc3)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is CIBYGHBHWLRXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-16-8-10-19(11-9-16)25-12-5-13-27-21-22-17(14-20(24)23-21)15-26-18-6-3-2-4-7-18/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,22,23,24).
What are the key properties of 2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one?
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 382.49 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136687452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).