1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione

C13H14N2O3S — CID 66573084

IUPAC1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCCOCn1c(Sc2ccccc2)cc(=O)[nH]c1=O
InChIInChI=1S/C13H14N2O3S/c1-2-18-9-15-12(8-11(16)14-13(15)17)19-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,16,17)
InChIKeyDTCUBSJAMNGQFU-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.68
Rot. Bonds5

About 1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione

1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione (PubChem CID 66573084) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
PubChem CID66573084
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCCOCn1c(Sc2ccccc2)cc(=O)[nH]c1=O
InChIInChI=1S/C13H14N2O3S/c1-2-18-9-15-12(8-11(16)14-13(15)17)19-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,16,17)
InChIKeyDTCUBSJAMNGQFU-UHFFFAOYSA-N
XLogP1.68
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
The IUPAC name of 1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione (CID 66573084) is 1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
The canonical SMILES for 1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione is CCOCn1c(Sc2ccccc2)cc(=O)[nH]c1=O.
What is the InChIKey of 1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
The InChIKey is DTCUBSJAMNGQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-18-9-15-12(8-11(16)14-13(15)17)19-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,16,17).
What are the key properties of 1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione has a molecular weight of 278.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 66573084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).