5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide

C16H17ClN4O4S — CID 2335498

IUPAC5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
InChIKeyPIMBKNQXYLCURE-UHFFFAOYSA-N
MW396.86 g/mol
LogP1.62
Rot. Bonds4

About 5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide

5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 2335498) has the molecular formula C16H17ClN4O4S and a molecular weight of 396.86 g/mol. Its IUPAC name is 5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide
PubChem CID2335498
Molecular FormulaC16H17ClN4O4S
Molecular Weight396.86 g/mol
Exact Mass396.07
IUPAC Name5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)21-6-8-25-9-7-21/h2-5,10H,6-9H2,1H3,(H,19,22)
InChIKeyPIMBKNQXYLCURE-UHFFFAOYSA-N
XLogP1.62
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide (CID 2335498) is 5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide is CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is PIMBKNQXYLCURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4S/c1-26(23,24)16-18-10-13(17)14(20-16)15(22)19-11-2-4-12(5-3-11)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-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide?
5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide has a molecular weight of 396.86 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 2335498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).