2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile

C20H17N3O2 — CID 136614714

IUPAC2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCc1nc(CO)c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)[nH]1
InChIInChI=1S/C20H17N3O2/c1-13-22-19(12-24)18(20(25)23-13)10-14-6-8-15(9-7-14)17-5-3-2-4-16(17)11-21/h2-9,24H,10,12H2,1H3,(H,22,23,25)
InChIKeyFZPZUIYXVOHUKG-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.70
Rot. Bonds4

About 2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 136614714) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID136614714
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCc1nc(CO)c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)[nH]1
InChIInChI=1S/C20H17N3O2/c1-13-22-19(12-24)18(20(25)23-13)10-14-6-8-15(9-7-14)17-5-3-2-4-16(17)11-21/h2-9,24H,10,12H2,1H3,(H,22,23,25)
InChIKeyFZPZUIYXVOHUKG-UHFFFAOYSA-N
XLogP2.70
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 136614714) is 2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile is Cc1nc(CO)c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is FZPZUIYXVOHUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-13-22-19(12-24)18(20(25)23-13)10-14-6-8-15(9-7-14)17-5-3-2-4-16(17)11-21/h2-9,24H,10,12H2,1H3,(H,22,23,25).
What are the key properties of 2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(hydroxymethyl)-2-methyl-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 136614714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).