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

C17H15FN4OS — CID 59386678

IUPAC3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
SMILESCN1C(=O)C[C@](C)(c2cc(-c3cc(F)cc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C17H15FN4OS/c1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)11-3-10(8-19)4-13(18)5-11/h3-6,9H,7H2,1-2H3,(H2,20,21)/t17-/m1/s1
InChIKeyDZKYRRRYXLSXQI-QGZVFWFLSA-N
MW342.40 g/mol
LogP2.82
Rot. Bonds2

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

3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile (PubChem CID 59386678) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
PubChem CID59386678
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
SMILESCN1C(=O)C[C@](C)(c2cc(-c3cc(F)cc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C17H15FN4OS/c1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)11-3-10(8-19)4-13(18)5-11/h3-6,9H,7H2,1-2H3,(H2,20,21)/t17-/m1/s1
InChIKeyDZKYRRRYXLSXQI-QGZVFWFLSA-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-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile (CID 59386678) is 3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile is CN1C(=O)C[C@](C)(c2cc(-c3cc(F)cc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
The InChIKey is DZKYRRRYXLSXQI-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)11-3-10(8-19)4-13(18)5-11/h3-6,9H,7H2,1-2H3,(H2,20,21)/t17-/m1/s1.
What are the key properties of 3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?
3-[5-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile 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-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 59386678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).