2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C18H18ClN5OS — CID 3228879

IUPAC2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CSc1nccc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5OS/c1-11-17(12(2)24(3)23-11)22-16(25)10-26-18-20-9-8-15(21-18)13-4-6-14(19)7-5-13/h4-9H,10H2,1-3H3,(H,22,25)
InChIKeyUDDFWOAOWTTZOZ-UHFFFAOYSA-N
MW387.90 g/mol
LogP3.88
Rot. Bonds5

About 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 3228879) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID3228879
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CSc1nccc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5OS/c1-11-17(12(2)24(3)23-11)22-16(25)10-26-18-20-9-8-15(21-18)13-4-6-14(19)7-5-13/h4-9H,10H2,1-3H3,(H,22,25)
InChIKeyUDDFWOAOWTTZOZ-UHFFFAOYSA-N
XLogP3.88
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 3228879) is 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1NC(=O)CSc1nccc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is UDDFWOAOWTTZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-11-17(12(2)24(3)23-11)22-16(25)10-26-18-20-9-8-15(21-18)13-4-6-14(19)7-5-13/h4-9H,10H2,1-3H3,(H,22,25).
What are the key properties of 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 387.90 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 3228879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).