4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide

C15H16FN3OS — CID 86606503

IUPAC4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NC(C)C)c(-c2ccccc2F)n1
InChIInChI=1S/C15H16FN3OS/c1-9(2)18-14(20)11-8-17-15(21-3)19-13(11)10-6-4-5-7-12(10)16/h4-9H,1-3H3,(H,18,20)
InChIKeyJCIUCTDGYFEEMV-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.14
Rot. Bonds4

About 4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide

4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 86606503) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
PubChem CID86606503
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NC(C)C)c(-c2ccccc2F)n1
InChIInChI=1S/C15H16FN3OS/c1-9(2)18-14(20)11-8-17-15(21-3)19-13(11)10-6-4-5-7-12(10)16/h4-9H,1-3H3,(H,18,20)
InChIKeyJCIUCTDGYFEEMV-UHFFFAOYSA-N
XLogP3.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide (CID 86606503) is 4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide is CSc1ncc(C(=O)NC(C)C)c(-c2ccccc2F)n1.
What is the InChIKey of 4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is JCIUCTDGYFEEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-9(2)18-14(20)11-8-17-15(21-3)19-13(11)10-6-4-5-7-12(10)16/h4-9H,1-3H3,(H,18,20).
What are the key properties of 4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 86606503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).