3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile

C17H15FN4OS — CID 59387424

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)c(F)s2)N=C1N
InChIInChI=1S/C17H15FN4OS/c1-17(8-14(23)22(2)16(20)21-17)13-7-12(15(18)24-13)11-5-3-4-10(6-11)9-19/h3-7H,8H2,1-2H3,(H2,20,21)/t17-/m0/s1
InChIKeyRTRKBXBGXLAWNI-KRWDZBQOSA-N
MW342.40 g/mol
LogP2.82
Rot. Bonds2

About 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile (PubChem CID 59387424) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
PubChem CID59387424
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)c(F)s2)N=C1N
InChIInChI=1S/C17H15FN4OS/c1-17(8-14(23)22(2)16(20)21-17)13-7-12(15(18)24-13)11-5-3-4-10(6-11)9-19/h3-7H,8H2,1-2H3,(H2,20,21)/t17-/m0/s1
InChIKeyRTRKBXBGXLAWNI-KRWDZBQOSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile (CID 59387424) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile is CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)c(F)s2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile?
The InChIKey is RTRKBXBGXLAWNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-17(8-14(23)22(2)16(20)21-17)13-7-12(15(18)24-13)11-5-3-4-10(6-11)9-19/h3-7H,8H2,1-2H3,(H2,20,21)/t17-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile has a molecular weight of 342.40 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).