2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile

C20H15FN4O2 — CID 137124913

IUPAC2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile
SMILESCc1nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3c(c2)CNC3O)c(=O)[nH]1
InChIInChI=1S/C20H15FN4O2/c1-10-24-18(12-2-3-13(8-22)16(21)7-12)17(20(27)25-10)11-4-5-15-14(6-11)9-23-19(15)26/h2-7,19,23,26H,9H2,1H3,(H,24,25,27)
InChIKeyOXYLZCKHUMJWCE-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.52
Rot. Bonds2

About 2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile

2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile (PubChem CID 137124913) has the molecular formula C20H15FN4O2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile
PubChem CID137124913
Molecular FormulaC20H15FN4O2
Molecular Weight362.36 g/mol
Exact Mass362.12
IUPAC Name2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile
SMILESCc1nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3c(c2)CNC3O)c(=O)[nH]1
InChIInChI=1S/C20H15FN4O2/c1-10-24-18(12-2-3-13(8-22)16(21)7-12)17(20(27)25-10)11-4-5-15-14(6-11)9-23-19(15)26/h2-7,19,23,26H,9H2,1H3,(H,24,25,27)
InChIKeyOXYLZCKHUMJWCE-UHFFFAOYSA-N
XLogP2.52
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile (CID 137124913) is 2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile is Cc1nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3c(c2)CNC3O)c(=O)[nH]1.
What is the InChIKey of 2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
The InChIKey is OXYLZCKHUMJWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2/c1-10-24-18(12-2-3-13(8-22)16(21)7-12)17(20(27)25-10)11-4-5-15-14(6-11)9-23-19(15)26/h2-7,19,23,26H,9H2,1H3,(H,24,25,27).
What are the key properties of 2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile has a molecular weight of 362.36 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 137124913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).