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

C16H14FN5OS — CID 59387480

IUPAC5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cnc(-c3ccc(F)c(C#N)c3)s2)N=C1N
InChIInChI=1S/C16H14FN5OS/c1-16(6-13(23)22(2)15(19)21-16)12-8-20-14(24-12)9-3-4-11(17)10(5-9)7-18/h3-5,8H,6H2,1-2H3,(H2,19,21)/t16-/m0/s1
InChIKeyXEELTSXYHOJXKI-INIZCTEOSA-N
MW343.39 g/mol
LogP2.21
Rot. Bonds2

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

5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile (PubChem CID 59387480) has the molecular formula C16H14FN5OS and a molecular weight of 343.39 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile
PubChem CID59387480
Molecular FormulaC16H14FN5OS
Molecular Weight343.39 g/mol
Exact Mass343.09
IUPAC Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cnc(-c3ccc(F)c(C#N)c3)s2)N=C1N
InChIInChI=1S/C16H14FN5OS/c1-16(6-13(23)22(2)15(19)21-16)12-8-20-14(24-12)9-3-4-11(17)10(5-9)7-18/h3-5,8H,6H2,1-2H3,(H2,19,21)/t16-/m0/s1
InChIKeyXEELTSXYHOJXKI-INIZCTEOSA-N
XLogP2.21
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-1,3-thiazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile (CID 59387480) is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile is CN1C(=O)C[C@@](C)(c2cnc(-c3ccc(F)c(C#N)c3)s2)N=C1N.
What is the InChIKey of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is XEELTSXYHOJXKI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14FN5OS/c1-16(6-13(23)22(2)15(19)21-16)12-8-20-14(24-12)9-3-4-11(17)10(5-9)7-18/h3-5,8H,6H2,1-2H3,(H2,19,21)/t16-/m0/s1.
What are the key properties of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile?
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 343.39 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]-1,3-thiazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59387480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).