1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea

C21H19N5O2S — CID 46320974

IUPAC1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
SMILESCc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cccc(C)c4)nc3s2)cc1
InChIInChI=1S/C21H19N5O2S/c1-13-6-8-15(9-7-13)19-25-26-18(27)11-17(24-21(26)29-19)12-22-20(28)23-16-5-3-4-14(2)10-16/h3-11H,12H2,1-2H3,(H2,22,23,28)
InChIKeyMDERIYAZAHIDKC-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.76
Rot. Bonds4

About 1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea

1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea (PubChem CID 46320974) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
PubChem CID46320974
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
SMILESCc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cccc(C)c4)nc3s2)cc1
InChIInChI=1S/C21H19N5O2S/c1-13-6-8-15(9-7-13)19-25-26-18(27)11-17(24-21(26)29-19)12-22-20(28)23-16-5-3-4-14(2)10-16/h3-11H,12H2,1-2H3,(H2,22,23,28)
InChIKeyMDERIYAZAHIDKC-UHFFFAOYSA-N
XLogP3.76
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320957
1-(3-fluorophenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320959
1-(3,5-dimethoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320980
1-(3-fluorophenyl)-3-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320993
1-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46321014
1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320970
2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778103
N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-phenoxyacetamide
CID 50778063
N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]thiophene-2-carboxamide
CID 50777900
1-(3-fluoro-4-methylphenyl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320943
1-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320950
3,4,5-trimethoxy-N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50777884

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea (CID 46320974) is 1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea is Cc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cccc(C)c4)nc3s2)cc1.
What is the InChIKey of 1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
The InChIKey is MDERIYAZAHIDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13-6-8-15(9-7-13)19-25-26-18(27)11-17(24-21(26)29-19)12-22-20(28)23-16-5-3-4-14(2)10-16/h3-11H,12H2,1-2H3,(H2,22,23,28).
What are the key properties of 1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea has a molecular weight of 405.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea is sourced from PubChem (CID 46320974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).