5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile

C17H15FN4OS — CID 145459647

IUPAC5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCC1C(=O)N(C)C(N)=NC1c1cc(-c2ccc(F)c(C#N)c2)cs1
InChIInChI=1S/C17H15FN4OS/c1-9-15(21-17(20)22(2)16(9)23)14-6-12(8-24-14)10-3-4-13(18)11(5-10)7-19/h3-6,8-9,15H,1-2H3,(H2,20,21)
InChIKeyYFAFNQWTDZHEQT-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.89
Rot. Bonds2

About 5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile

5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 145459647) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID145459647
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCC1C(=O)N(C)C(N)=NC1c1cc(-c2ccc(F)c(C#N)c2)cs1
InChIInChI=1S/C17H15FN4OS/c1-9-15(21-17(20)22(2)16(9)23)14-6-12(8-24-14)10-3-4-13(18)11(5-10)7-19/h3-6,8-9,15H,1-2H3,(H2,20,21)
InChIKeyYFAFNQWTDZHEQT-UHFFFAOYSA-N
XLogP2.89
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile (CID 145459647) is 5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile is CC1C(=O)N(C)C(N)=NC1c1cc(-c2ccc(F)c(C#N)c2)cs1.
What is the InChIKey of 5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is YFAFNQWTDZHEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-9-15(21-17(20)22(2)16(9)23)14-6-12(8-24-14)10-3-4-13(18)11(5-10)7-19/h3-6,8-9,15H,1-2H3,(H2,20,21).
What are the key properties of 5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile?
5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 342.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 145459647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).