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

C17H16N4O2S — CID 145461297

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)c(O)s2)N=C1N
InChIInChI=1S/C17H16N4O2S/c1-17(8-14(22)21(2)16(19)20-17)13-7-12(15(23)24-13)11-5-3-4-10(6-11)9-18/h3-7,23H,8H2,1-2H3,(H2,19,20)/t17-/m0/s1
InChIKeyITNLNUBHISAYSS-KRWDZBQOSA-N
MW340.41 g/mol
LogP2.38
Rot. Bonds2

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

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile (PubChem CID 145461297) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile
PubChem CID145461297
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)c(O)s2)N=C1N
InChIInChI=1S/C17H16N4O2S/c1-17(8-14(22)21(2)16(19)20-17)13-7-12(15(23)24-13)11-5-3-4-10(6-11)9-18/h3-7,23H,8H2,1-2H3,(H2,19,20)/t17-/m0/s1
InChIKeyITNLNUBHISAYSS-KRWDZBQOSA-N
XLogP2.38
TPSA102.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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]thiophen-3-yl]benzonitrile
CID 11631207
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]-2-bromothiophen-3-yl]-5-chlorobenzonitrile
CID 59388938
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
5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile
CID 59388050
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
(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one
CID 69087432
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile
CID 59388705
(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
(6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59025371
(6S)-2-amino-6-[5-(3-methoxyphenyl)-4-methylthiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387253

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile (CID 145461297) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile is CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)c(O)s2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile?
The InChIKey is ITNLNUBHISAYSS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-17(8-14(22)21(2)16(19)20-17)13-7-12(15(23)24-13)11-5-3-4-10(6-11)9-18/h3-7,23H,8H2,1-2H3,(H2,19,20)/t17-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile has a molecular weight of 340.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 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]-2-hydroxythiophen-3-yl]benzonitrile is sourced from PubChem (CID 145461297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).