5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile

C11H11FN4OS — CID 59387072

IUPAC5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile
SMILESCN1C(=O)C[C@@](C)(c2sc(C#N)cc2F)N=C1N
InChIInChI=1S/C11H11FN4OS/c1-11(4-8(17)16(2)10(14)15-11)9-7(12)3-6(5-13)18-9/h3H,4H2,1-2H3,(H2,14,15)/t11-/m0/s1
InChIKeyIMFHIGPWTAFRNY-NSHDSACASA-N
MW266.30 g/mol
LogP1.15
Rot. Bonds1

About 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile

5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile (PubChem CID 59387072) has the molecular formula C11H11FN4OS and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile
PubChem CID59387072
Molecular FormulaC11H11FN4OS
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC Name5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile
SMILESCN1C(=O)C[C@@](C)(c2sc(C#N)cc2F)N=C1N
InChIInChI=1S/C11H11FN4OS/c1-11(4-8(17)16(2)10(14)15-11)9-7(12)3-6(5-13)18-9/h3H,4H2,1-2H3,(H2,14,15)/t11-/m0/s1
InChIKeyIMFHIGPWTAFRNY-NSHDSACASA-N
XLogP1.15
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile?
The IUPAC name of 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile (CID 59387072) is 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile.
What is the SMILES notation for 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile?
The canonical SMILES for 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile is CN1C(=O)C[C@@](C)(c2sc(C#N)cc2F)N=C1N.
What is the InChIKey of 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile?
The InChIKey is IMFHIGPWTAFRNY-NSHDSACASA-N. The full InChI is InChI=1S/C11H11FN4OS/c1-11(4-8(17)16(2)10(14)15-11)9-7(12)3-6(5-13)18-9/h3H,4H2,1-2H3,(H2,14,15)/t11-/m0/s1.
What are the key properties of 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile?
5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile has a molecular weight of 266.30 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile is sourced from PubChem (CID 59387072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).