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

C16H14FN5OS — CID 59388567

IUPAC3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2ncc(-c3cc(F)cc(C#N)c3)s2)N=C1N
InChIInChI=1S/C16H14FN5OS/c1-16(6-13(23)22(2)15(19)21-16)14-20-8-12(24-14)10-3-9(7-18)4-11(17)5-10/h3-5,8H,6H2,1-2H3,(H2,19,21)/t16-/m0/s1
InChIKeyNCJYOZPOCBVAEJ-INIZCTEOSA-N
MW343.39 g/mol
LogP2.21
Rot. Bonds2

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

3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile (PubChem CID 59388567) has the molecular formula C16H14FN5OS and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile
PubChem CID59388567
Molecular FormulaC16H14FN5OS
Molecular Weight343.39 g/mol
Exact Mass343.09
IUPAC Name3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2ncc(-c3cc(F)cc(C#N)c3)s2)N=C1N
InChIInChI=1S/C16H14FN5OS/c1-16(6-13(23)22(2)15(19)21-16)14-20-8-12(24-14)10-3-9(7-18)4-11(17)5-10/h3-5,8H,6H2,1-2H3,(H2,19,21)/t16-/m0/s1
InChIKeyNCJYOZPOCBVAEJ-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 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile (CID 59388567) is 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile is CN1C(=O)C[C@@](C)(c2ncc(-c3cc(F)cc(C#N)c3)s2)N=C1N.
What is the InChIKey of 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile?
The InChIKey is NCJYOZPOCBVAEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14FN5OS/c1-16(6-13(23)22(2)15(19)21-16)14-20-8-12(24-14)10-3-9(7-18)4-11(17)5-10/h3-5,8H,6H2,1-2H3,(H2,19,21)/t16-/m0/s1.
What are the key properties of 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile?
3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-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-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 59388567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).