1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one

C21H23N3O2 — CID 134290202

IUPAC1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(NCc2c(C)cccc2C)nc1=O
InChIInChI=1S/C21H23N3O2/c1-15-8-7-9-16(2)18(15)12-22-21-23-20(25)19(26-3)14-24(21)13-17-10-5-4-6-11-17/h4-11,14H,12-13H2,1-3H3,(H,22,23,25)
InChIKeyFFDIGITYMJGBTA-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.53
Rot. Bonds6

About 1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one

1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one (PubChem CID 134290202) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one
PubChem CID134290202
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(NCc2c(C)cccc2C)nc1=O
InChIInChI=1S/C21H23N3O2/c1-15-8-7-9-16(2)18(15)12-22-21-23-20(25)19(26-3)14-24(21)13-17-10-5-4-6-11-17/h4-11,14H,12-13H2,1-3H3,(H,22,23,25)
InChIKeyFFDIGITYMJGBTA-UHFFFAOYSA-N
XLogP3.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one (CID 134290202) is 1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(NCc2c(C)cccc2C)nc1=O.
What is the InChIKey of 1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The InChIKey is FFDIGITYMJGBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-8-7-9-16(2)18(15)12-22-21-23-20(25)19(26-3)14-24(21)13-17-10-5-4-6-11-17/h4-11,14H,12-13H2,1-3H3,(H,22,23,25).
What are the key properties of 1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one?
1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one has a molecular weight of 349.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).