N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide

C21H21N3O2S2 — CID 16660076

IUPACN-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1ccc(-c2nc(SC)c(C(=O)Nc3ccc(C)c(C)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-12-5-8-15(11-13(12)2)22-19(25)17-20(26)23-18(24-21(17)28-4)14-6-9-16(27-3)10-7-14/h5-11H,1-4H3,(H,22,25)(H,23,24,26)
InChIKeyUVJHBFOXVSKIJT-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.75
Rot. Bonds5

About N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide

N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 16660076) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID16660076
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC NameN-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1ccc(-c2nc(SC)c(C(=O)Nc3ccc(C)c(C)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-12-5-8-15(11-13(12)2)22-19(25)17-20(26)23-18(24-21(17)28-4)14-6-9-16(27-3)10-7-14/h5-11H,1-4H3,(H,22,25)(H,23,24,26)
InChIKeyUVJHBFOXVSKIJT-UHFFFAOYSA-N
XLogP4.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 16660076) is N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide is CSc1ccc(-c2nc(SC)c(C(=O)Nc3ccc(C)c(C)c3)c(=O)[nH]2)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is UVJHBFOXVSKIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-12-5-8-15(11-13(12)2)22-19(25)17-20(26)23-18(24-21(17)28-4)14-6-9-16(27-3)10-7-14/h5-11H,1-4H3,(H,22,25)(H,23,24,26).
What are the key properties of N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 16660076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).