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

C16H14FN5OS — CID 59389008

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cnc(-c3cc(C#N)ccc3F)s2)N=C1N
InChIInChI=1S/C16H14FN5OS/c1-16(6-13(23)22(2)15(19)21-16)12-8-20-14(24-12)10-5-9(7-18)3-4-11(10)17/h3-5,8H,6H2,1-2H3,(H2,19,21)/t16-/m0/s1
InChIKeyJJMOCDBACCYNDE-INIZCTEOSA-N
MW343.39 g/mol
LogP2.21
Rot. Bonds2

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

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile (PubChem CID 59389008) has the molecular formula C16H14FN5OS and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile
PubChem CID59389008
Molecular FormulaC16H14FN5OS
Molecular Weight343.39 g/mol
Exact Mass343.09
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cnc(-c3cc(C#N)ccc3F)s2)N=C1N
InChIInChI=1S/C16H14FN5OS/c1-16(6-13(23)22(2)15(19)21-16)12-8-20-14(24-12)10-5-9(7-18)3-4-11(10)17/h3-5,8H,6H2,1-2H3,(H2,19,21)/t16-/m0/s1
InChIKeyJJMOCDBACCYNDE-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile (CID 59389008) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile is CN1C(=O)C[C@@](C)(c2cnc(-c3cc(C#N)ccc3F)s2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile?
The InChIKey is JJMOCDBACCYNDE-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)10-5-9(7-18)3-4-11(10)17/h3-5,8H,6H2,1-2H3,(H2,19,21)/t16-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-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 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 59389008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).