1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione

C21H19N5O3S2 — CID 24576541

IUPAC1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
SMILESCn1c(CSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H19N5O3S2/c1-25-15(12-18(27)26(2)21(25)28)13-30-20-24-23-19(31-20)22-14-8-10-17(11-9-14)29-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyRWYWOBVJNMKERC-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.76
Rot. Bonds7

About 1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione (PubChem CID 24576541) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
PubChem CID24576541
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC Name1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione
SMILESCn1c(CSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H19N5O3S2/c1-25-15(12-18(27)26(2)21(25)28)13-30-20-24-23-19(31-20)22-14-8-10-17(11-9-14)29-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyRWYWOBVJNMKERC-UHFFFAOYSA-N
XLogP3.76
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55476850
6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55476684
2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2340264
5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 23790137
5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 9220434
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3944918
tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7846293
6-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17426607
N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3613069
5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 24562072
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
N-cyclohexyl-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5132751

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione (CID 24576541) is 1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione is Cn1c(CSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
The InChIKey is RWYWOBVJNMKERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-25-15(12-18(27)26(2)21(25)28)13-30-20-24-23-19(31-20)22-14-8-10-17(11-9-14)29-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,23).
What are the key properties of 1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione has a molecular weight of 453.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24576541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).