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

C21H18ClN5O2S — CID 46320970

IUPAC1-(5-chloro-2-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)Nc4cc(Cl)ccc4C)nc3s2)cc1
InChIInChI=1S/C21H18ClN5O2S/c1-12-3-6-14(7-4-12)19-26-27-18(28)10-16(24-21(27)30-19)11-23-20(29)25-17-9-15(22)8-5-13(17)2/h3-10H,11H2,1-2H3,(H2,23,25,29)
InChIKeyXSEWCXMAUWFCNA-UHFFFAOYSA-N
MW439.93 g/mol
LogP4.41
Rot. Bonds4

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

1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea (PubChem CID 46320970) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
PubChem CID46320970
Molecular FormulaC21H18ClN5O2S
Molecular Weight439.93 g/mol
Exact Mass439.09
IUPAC Name1-(5-chloro-2-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)Nc4cc(Cl)ccc4C)nc3s2)cc1
InChIInChI=1S/C21H18ClN5O2S/c1-12-3-6-14(7-4-12)19-26-27-18(28)10-16(24-21(27)30-19)11-23-20(29)25-17-9-15(22)8-5-13(17)2/h3-10H,11H2,1-2H3,(H2,23,25,29)
InChIKeyXSEWCXMAUWFCNA-UHFFFAOYSA-N
XLogP4.41
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 54.41
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-(2-methoxyphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320971
1-(3-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320974
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
N-(5-chloro-2-methylphenyl)-4-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide
CID 50803181
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
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
3,4-dimethoxy-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50777977
1-(3-fluorophenyl)-3-[[2-(4-methoxyphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea
CID 46320993
1-(5-chloro-2-methylphenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
CID 20955713

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
The IUPAC name of 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) is 1-(5-chloro-2-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-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
The canonical SMILES for 1-(5-chloro-2-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)Nc4cc(Cl)ccc4C)nc3s2)cc1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
The InChIKey is XSEWCXMAUWFCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S/c1-12-3-6-14(7-4-12)19-26-27-18(28)10-16(24-21(27)30-19)11-23-20(29)25-17-9-15(22)8-5-13(17)2/h3-10H,11H2,1-2H3,(H2,23,25,29).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea?
1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea has a molecular weight of 439.93 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]urea is sourced from PubChem (CID 46320970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).