3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile

C25H21N5O2 — CID 152974961

IUPAC3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile
SMILESCc1cccc(C#N)c1Oc1nc(CCc2cccnc2)cc(-c2ccc(=O)n(C)c2)n1
InChIInChI=1S/C25H21N5O2/c1-17-5-3-7-19(14-26)24(17)32-25-28-21(10-8-18-6-4-12-27-15-18)13-22(29-25)20-9-11-23(31)30(2)16-20/h3-7,9,11-13,15-16H,8,10H2,1-2H3
InChIKeyUTFOYNNGOPVRJU-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.99
Rot. Bonds6

About 3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile

3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile (PubChem CID 152974961) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile
PubChem CID152974961
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile
SMILESCc1cccc(C#N)c1Oc1nc(CCc2cccnc2)cc(-c2ccc(=O)n(C)c2)n1
InChIInChI=1S/C25H21N5O2/c1-17-5-3-7-19(14-26)24(17)32-25-28-21(10-8-18-6-4-12-27-15-18)13-22(29-25)20-9-11-23(31)30(2)16-20/h3-7,9,11-13,15-16H,8,10H2,1-2H3
InChIKeyUTFOYNNGOPVRJU-UHFFFAOYSA-N
XLogP3.99
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile
CID 157303082
5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 158201888
5-[2-(2-chloro-6-methylphenoxy)-6-(2-cyclopropylethylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 159393817
5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 160989743
5-[6-[[(2R)-butan-2-yl]sulfonylmethyl]-2-(2,6-difluorophenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 148957805
5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 159896986
3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421
2-amino-3-methyl-6-[2-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-one
CID 11587584
5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one
CID 160663487
3-(3-methoxyphenyl)-5-(2-pyridin-3-ylethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 172659006
6-methyl-2-pyridin-3-ylquinoline-4-carbonitrile
CID 177296669
1-methyl-5-(3-pyridin-4-ylphenyl)pyridin-2-one
CID 166320526

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile?
The IUPAC name of 3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile (CID 152974961) is 3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile?
The canonical SMILES for 3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile is Cc1cccc(C#N)c1Oc1nc(CCc2cccnc2)cc(-c2ccc(=O)n(C)c2)n1.
What is the InChIKey of 3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile?
The InChIKey is UTFOYNNGOPVRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-17-5-3-7-19(14-26)24(17)32-25-28-21(10-8-18-6-4-12-27-15-18)13-22(29-25)20-9-11-23(31)30(2)16-20/h3-7,9,11-13,15-16H,8,10H2,1-2H3.
What are the key properties of 3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile?
3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile has a molecular weight of 423.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile is sourced from PubChem (CID 152974961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).