3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile

C23H23N3O2 — CID 58203524

IUPAC3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1cc(C#N)cc(Oc2nc(C)nc(OCc3ccccc3)c2C(C)C)c1
InChIInChI=1S/C23H23N3O2/c1-15(2)21-22(27-14-18-8-6-5-7-9-18)25-17(4)26-23(21)28-20-11-16(3)10-19(12-20)13-24/h5-12,15H,14H2,1-4H3
InChIKeyMVMDMJBXEDZJFU-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.46
Rot. Bonds6

About 3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile

3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 58203524) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
PubChem CID58203524
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1cc(C#N)cc(Oc2nc(C)nc(OCc3ccccc3)c2C(C)C)c1
InChIInChI=1S/C23H23N3O2/c1-15(2)21-22(27-14-18-8-6-5-7-9-18)25-17(4)26-23(21)28-20-11-16(3)10-19(12-20)13-24/h5-12,15H,14H2,1-4H3
InChIKeyMVMDMJBXEDZJFU-UHFFFAOYSA-N
XLogP5.46
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,6-bis(phenylmethoxy)-5-propan-2-ylpyrimidin-4-yl]oxy-5-methylbenzonitrile
CID 59184663
ethane;3-methyl-5-phenoxybenzonitrile
CID 145044445
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
6-methyl-4-phenylmethoxypyridine-2-carbonitrile
CID 130671911
3,5-difluoro-4-phenylmethoxybenzonitrile
CID 57445722
6-chloro-3-(4-phenylmethoxyphenoxy)pyrazine-2-carbonitrile
CID 22662788
4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688342
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
1,3-dimethyl-5-(phenylmethoxymethoxy)benzene
CID 102940828
5-phenoxybenzene-1,3-dicarbonitrile
CID 76539682
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile (CID 58203524) is 3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile is Cc1cc(C#N)cc(Oc2nc(C)nc(OCc3ccccc3)c2C(C)C)c1.
What is the InChIKey of 3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is MVMDMJBXEDZJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-15(2)21-22(27-14-18-8-6-5-7-9-18)25-17(4)26-23(21)28-20-11-16(3)10-19(12-20)13-24/h5-12,15H,14H2,1-4H3.
What are the key properties of 3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile?
3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 373.46 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methyl-6-phenylmethoxy-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 58203524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).