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

C22H23N7O2S — CID 160935649

IUPAC3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2nc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1nc(=O)ccn1C
InChIInChI=1S/C16H15N5OS.C6H8N2O/c1-16(7-13(22)21(2)15(18)20-16)14-19-12(9-23-14)11-5-3-4-10(6-11)8-17;1-5-7-6(9)3-4-8(5)2/h3-6,9H,7H2,1-2H3,(H2,18,20);3-4H,1-2H3/t16-;/m0./s1
InChIKeySTVNVLHFBQRNIT-NTISSMGPSA-N
MW449.54 g/mol
LogP2.16
Rot. Bonds2

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

3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one (PubChem CID 160935649) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one
PubChem CID160935649
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2nc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1nc(=O)ccn1C
InChIInChI=1S/C16H15N5OS.C6H8N2O/c1-16(7-13(22)21(2)15(18)20-16)14-19-12(9-23-14)11-5-3-4-10(6-11)8-17;1-5-7-6(9)3-4-8(5)2/h3-6,9H,7H2,1-2H3,(H2,18,20);3-4H,1-2H3/t16-;/m0./s1
InChIKeySTVNVLHFBQRNIT-NTISSMGPSA-N
XLogP2.16
TPSA130.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59387262
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11631207
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
CID 59387424
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile
CID 145461297
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 159661702
(6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59025371
(6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile
CID 160803979
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 59388556
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-bromothiophen-3-yl]-5-chlorobenzonitrile
CID 59388938
3-[5-[(7S)-5-amino-7-methyl-3,8-dihydro-2H-imidazo[1,2-c]pyrimidin-7-yl]thiophen-3-yl]benzonitrile
CID 15947165
3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11652986
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile
CID 59388705

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-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one (CID 160935649) is 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one is CN1C(=O)C[C@@](C)(c2nc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1nc(=O)ccn1C.
What is the InChIKey of 3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one?
The InChIKey is STVNVLHFBQRNIT-NTISSMGPSA-N. The full InChI is InChI=1S/C16H15N5OS.C6H8N2O/c1-16(7-13(22)21(2)15(18)20-16)14-19-12(9-23-14)11-5-3-4-10(6-11)8-17;1-5-7-6(9)3-4-8(5)2/h3-6,9H,7H2,1-2H3,(H2,18,20);3-4H,1-2H3/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-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one?
3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one has a molecular weight of 449.54 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 9 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-4-yl]benzonitrile;1,2-dimethylpyrimidin-4-one is sourced from PubChem (CID 160935649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).