5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide

C16H17ClN4O4S2 — CID 2235751

IUPAC5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C16H17ClN4O4S2/c1-26-16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)27(23,24)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
InChIKeyUQZKCJPCZRJXRR-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.13
Rot. Bonds5

About 5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide

5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide (PubChem CID 2235751) has the molecular formula C16H17ClN4O4S2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide
PubChem CID2235751
Molecular FormulaC16H17ClN4O4S2
Molecular Weight428.92 g/mol
Exact Mass428.04
IUPAC Name5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C16H17ClN4O4S2/c1-26-16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)27(23,24)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
InChIKeyUQZKCJPCZRJXRR-UHFFFAOYSA-N
XLogP2.13
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide (CID 2235751) is 5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide?
The InChIKey is UQZKCJPCZRJXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4S2/c1-26-16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)27(23,24)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22).
What are the key properties of 5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide?
5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 2235751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).