5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile

C18H14FN5OS — CID 59388050

IUPAC5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)c(C#N)s2)N=C1N
InChIInChI=1S/C18H14FN5OS/c1-18(7-16(25)24(2)17(22)23-18)15-6-12(14(9-21)26-15)10-3-4-13(19)11(5-10)8-20/h3-6H,7H2,1-2H3,(H2,22,23)/t18-/m0/s1
InChIKeyLGSUGUFIJUHEHH-SFHVURJKSA-N
MW367.41 g/mol
LogP2.69
Rot. Bonds2

About 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile

5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile (PubChem CID 59388050) has the molecular formula C18H14FN5OS and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile
PubChem CID59388050
Molecular FormulaC18H14FN5OS
Molecular Weight367.41 g/mol
Exact Mass367.09
IUPAC Name5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)c(C#N)s2)N=C1N
InChIInChI=1S/C18H14FN5OS/c1-18(7-16(25)24(2)17(22)23-18)15-6-12(14(9-21)26-15)10-3-4-13(19)11(5-10)8-20/h3-6H,7H2,1-2H3,(H2,22,23)/t18-/m0/s1
InChIKeyLGSUGUFIJUHEHH-SFHVURJKSA-N
XLogP2.69
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile?
The IUPAC name of 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile (CID 59388050) is 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile is CN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)c(C#N)s2)N=C1N.
What is the InChIKey of 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile?
The InChIKey is LGSUGUFIJUHEHH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H14FN5OS/c1-18(7-16(25)24(2)17(22)23-18)15-6-12(14(9-21)26-15)10-3-4-13(19)11(5-10)8-20/h3-6H,7H2,1-2H3,(H2,22,23)/t18-/m0/s1.
What are the key properties of 5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile?
5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile has a molecular weight of 367.41 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 59388050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).