4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

C20H15ClN6OS — CID 58716966

IUPAC4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)s1
InChIInChI=1S/C20H15ClN6OS/c1-12-26-27-20(29-12)25-18(28)14-4-8-16(9-5-14)23-19-22-11-10-17(24-19)13-2-6-15(21)7-3-13/h2-11H,1H3,(H,22,23,24)(H,25,27,28)
InChIKeyPUZKXTXNFCBTDD-UHFFFAOYSA-N
MW422.90 g/mol
LogP4.95
Rot. Bonds5

About 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 58716966) has the molecular formula C20H15ClN6OS and a molecular weight of 422.90 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID58716966
Molecular FormulaC20H15ClN6OS
Molecular Weight422.90 g/mol
Exact Mass422.07
IUPAC Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)s1
InChIInChI=1S/C20H15ClN6OS/c1-12-26-27-20(29-12)25-18(28)14-4-8-16(9-5-14)23-19-22-11-10-17(24-19)13-2-6-15(21)7-3-13/h2-11H,1H3,(H,22,23,24)(H,25,27,28)
InChIKeyPUZKXTXNFCBTDD-UHFFFAOYSA-N
XLogP4.95
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 58716966) is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is Cc1nnc(NC(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)s1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is PUZKXTXNFCBTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6OS/c1-12-26-27-20(29-12)25-18(28)14-4-8-16(9-5-14)23-19-22-11-10-17(24-19)13-2-6-15(21)7-3-13/h2-11H,1H3,(H,22,23,24)(H,25,27,28).
What are the key properties of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 422.90 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 58716966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).