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

C17H13F3N4OS — CID 59386695

IUPAC5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2sc(F)c(-c3ccc(F)c(C#N)c3)c2F)N=C1N
InChIInChI=1S/C17H13F3N4OS/c1-17(6-11(25)24(2)16(22)23-17)14-13(19)12(15(20)26-14)8-3-4-10(18)9(5-8)7-21/h3-5H,6H2,1-2H3,(H2,22,23)/t17-/m0/s1
InChIKeyZGCKBQHIAIZZPL-KRWDZBQOSA-N
MW378.38 g/mol
LogP3.10
Rot. Bonds2

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

5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 59386695) has the molecular formula C17H13F3N4OS and a molecular weight of 378.38 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile
PubChem CID59386695
Molecular FormulaC17H13F3N4OS
Molecular Weight378.38 g/mol
Exact Mass378.08
IUPAC Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2sc(F)c(-c3ccc(F)c(C#N)c3)c2F)N=C1N
InChIInChI=1S/C17H13F3N4OS/c1-17(6-11(25)24(2)16(22)23-17)14-13(19)12(15(20)26-14)8-3-4-10(18)9(5-8)7-21/h3-5H,6H2,1-2H3,(H2,22,23)/t17-/m0/s1
InChIKeyZGCKBQHIAIZZPL-KRWDZBQOSA-N
XLogP3.10
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile (CID 59386695) is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile is CN1C(=O)C[C@@](C)(c2sc(F)c(-c3ccc(F)c(C#N)c3)c2F)N=C1N.
What is the InChIKey of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is ZGCKBQHIAIZZPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13F3N4OS/c1-17(6-11(25)24(2)16(22)23-17)14-13(19)12(15(20)26-14)8-3-4-10(18)9(5-8)7-21/h3-5H,6H2,1-2H3,(H2,22,23)/t17-/m0/s1.
What are the key properties of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile?
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 378.38 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59386695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).