2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide

C9H9F2N3OS — CID 21478921

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(SCCC=C(F)F)n1
InChIInChI=1S/C9H9F2N3OS/c10-7(11)2-1-5-16-9-13-4-3-6(14-9)8(12)15/h2-4H,1,5H2,(H2,12,15)
InChIKeyUHXFXAMYNIICDO-UHFFFAOYSA-N
MW245.25 g/mol
LogP1.84
Rot. Bonds5

About 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide

2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide (PubChem CID 21478921) has the molecular formula C9H9F2N3OS and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide
PubChem CID21478921
Molecular FormulaC9H9F2N3OS
Molecular Weight245.25 g/mol
Exact Mass245.04
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(SCCC=C(F)F)n1
InChIInChI=1S/C9H9F2N3OS/c10-7(11)2-1-5-16-9-13-4-3-6(14-9)8(12)15/h2-4H,1,5H2,(H2,12,15)
InChIKeyUHXFXAMYNIICDO-UHFFFAOYSA-N
XLogP1.84
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide (CID 21478921) is 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide is NC(=O)c1ccnc(SCCC=C(F)F)n1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide?
The InChIKey is UHXFXAMYNIICDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3OS/c10-7(11)2-1-5-16-9-13-4-3-6(14-9)8(12)15/h2-4H,1,5H2,(H2,12,15).
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide?
2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide has a molecular weight of 245.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 21478921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).