6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

C16H20N2O3S — CID 101098996

IUPAC6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CO)c1
InChIInChI=1S/C16H20N2O3S/c1-9(2)13-14(20)17-16(21)18(8-19)15(13)22-12-6-10(3)5-11(4)7-12/h5-7,9,19H,8H2,1-4H3,(H,17,20,21)
InChIKeyZPPVGXRNRDUUKU-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.38
Rot. Bonds4

About 6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 101098996) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID101098996
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CO)c1
InChIInChI=1S/C16H20N2O3S/c1-9(2)13-14(20)17-16(21)18(8-19)15(13)22-12-6-10(3)5-11(4)7-12/h5-7,9,19H,8H2,1-4H3,(H,17,20,21)
InChIKeyZPPVGXRNRDUUKU-UHFFFAOYSA-N
XLogP2.38
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile
CID 15957722
6-(3,5-dimethylbenzoyl)-1-(2-hydroxyethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 58203503
1-(ethoxymethyl)-6-naphthalen-2-ylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
CID 11773106
3-(cyclopropylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-yl-1H-pyrimidine-2,4-dione
CID 70206748
1-but-2-enyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
CID 54145108
1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
CID 139827468
1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 58203491
3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile
CID 58203464
6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 15957811
6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-prop-2-enylpyrimidine-2,4-dione
CID 22256580
1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
CID 15957773
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-dione
CID 15957715

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 101098996) is 6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CO)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is ZPPVGXRNRDUUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-9(2)13-14(20)17-16(21)18(8-19)15(13)22-12-6-10(3)5-11(4)7-12/h5-7,9,19H,8H2,1-4H3,(H,17,20,21).
What are the key properties of 6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 320.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 101098996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).