1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione

C14H17N3O2S — CID 28613717

IUPAC1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione
SMILESCSc1ccc(NCc2cn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C14H17N3O2S/c1-16-9-10(13(18)17(2)14(16)19)8-15-11-4-6-12(20-3)7-5-11/h4-7,9,15H,8H2,1-3H3
InChIKeyWSUUJCAUWALESP-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.42
Rot. Bonds4

About 1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione

1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione (PubChem CID 28613717) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione
PubChem CID28613717
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione
SMILESCSc1ccc(NCc2cn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C14H17N3O2S/c1-16-9-10(13(18)17(2)14(16)19)8-15-11-4-6-12(20-3)7-5-11/h4-7,9,15H,8H2,1-3H3
InChIKeyWSUUJCAUWALESP-UHFFFAOYSA-N
XLogP1.42
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione (CID 28613717) is 1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione is CSc1ccc(NCc2cn(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione?
The InChIKey is WSUUJCAUWALESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-16-9-10(13(18)17(2)14(16)19)8-15-11-4-6-12(20-3)7-5-11/h4-7,9,15H,8H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione has a molecular weight of 291.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 28613717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).