4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile

C14H13N3O2S — CID 136706767

IUPAC4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
SMILESCc1cc(=O)[nH]c(Sc2cc(C#N)ccc2C(C)O)n1
InChIInChI=1S/C14H13N3O2S/c1-8-5-13(19)17-14(16-8)20-12-6-10(7-15)3-4-11(12)9(2)18/h3-6,9,18H,1-2H3,(H,16,17,19)
InChIKeySOWHOWNPQHNCCL-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.15
Rot. Bonds3

About 4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile

4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile (PubChem CID 136706767) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
PubChem CID136706767
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
SMILESCc1cc(=O)[nH]c(Sc2cc(C#N)ccc2C(C)O)n1
InChIInChI=1S/C14H13N3O2S/c1-8-5-13(19)17-14(16-8)20-12-6-10(7-15)3-4-11(12)9(2)18/h3-6,9,18H,1-2H3,(H,16,17,19)
InChIKeySOWHOWNPQHNCCL-UHFFFAOYSA-N
XLogP2.15
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 114001143
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 106927024
4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113431913
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
CID 113373000
3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 135933619
4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile
CID 3471707
2-methyl-6-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carbonitrile
CID 137013863
N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide
CID 177386993
4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 136740955
3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372987
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile (CID 136706767) is 4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile is Cc1cc(=O)[nH]c(Sc2cc(C#N)ccc2C(C)O)n1.
What is the InChIKey of 4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
The InChIKey is SOWHOWNPQHNCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-8-5-13(19)17-14(16-8)20-12-6-10(7-15)3-4-11(12)9(2)18/h3-6,9,18H,1-2H3,(H,16,17,19).
What are the key properties of 4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile?
4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile has a molecular weight of 287.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 136706767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).