1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one

C22H24N2O3 — CID 1049893

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one
SMILESCOc1ccc(CCn2c(C)nc(=O)c(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C22H24N2O3/c1-15-21(18-8-6-5-7-9-18)22(25)23-16(2)24(15)13-12-17-10-11-19(26-3)20(14-17)27-4/h5-11,14H,12-13H2,1-4H3
InChIKeyJLVGWPNERDVNOB-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.79
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one

1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one (PubChem CID 1049893) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one
PubChem CID1049893
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one
SMILESCOc1ccc(CCn2c(C)nc(=O)c(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C22H24N2O3/c1-15-21(18-8-6-5-7-9-18)22(25)23-16(2)24(15)13-12-17-10-11-19(26-3)20(14-17)27-4/h5-11,14H,12-13H2,1-4H3
InChIKeyJLVGWPNERDVNOB-UHFFFAOYSA-N
XLogP3.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one (CID 1049893) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one is COc1ccc(CCn2c(C)nc(=O)c(-c3ccccc3)c2C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one?
The InChIKey is JLVGWPNERDVNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-15-21(18-8-6-5-7-9-18)22(25)23-16(2)24(15)13-12-17-10-11-19(26-3)20(14-17)27-4/h5-11,14H,12-13H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one has a molecular weight of 364.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one is sourced from PubChem (CID 1049893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).