1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea

C21H22N4O4 — CID 122262622

IUPAC1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea
SMILESCOc1ccc(-c2cc(CNC(=O)Nc3cccc(OC)c3OC)ncn2)cc1
InChIInChI=1S/C21H22N4O4/c1-27-16-9-7-14(8-10-16)18-11-15(23-13-24-18)12-22-21(26)25-17-5-4-6-19(28-2)20(17)29-3/h4-11,13H,12H2,1-3H3,(H2,22,25,26)
InChIKeyDXIPRBFJRUFMKW-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.49
Rot. Bonds7

About 1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea

1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea (PubChem CID 122262622) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea
PubChem CID122262622
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea
SMILESCOc1ccc(-c2cc(CNC(=O)Nc3cccc(OC)c3OC)ncn2)cc1
InChIInChI=1S/C21H22N4O4/c1-27-16-9-7-14(8-10-16)18-11-15(23-13-24-18)12-22-21(26)25-17-5-4-6-19(28-2)20(17)29-3/h4-11,13H,12H2,1-3H3,(H2,22,25,26)
InChIKeyDXIPRBFJRUFMKW-UHFFFAOYSA-N
XLogP3.49
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea
CID 122262605
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]propanamide
CID 122262240
1-(2-ethoxyphenyl)-3-[(6-phenylpyrimidin-4-yl)methyl]urea
CID 122262121
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-(4-methoxyphenoxy)acetamide
CID 122262823
2-acetamido-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]acetamide
CID 122262517
2-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]acetamide
CID 122262243
2-(4-methoxyphenyl)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122261746
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 122262877
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]cyclohexanecarboxamide
CID 122262450
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-dimethylbenzamide
CID 122262330
2-(4-methoxyphenoxy)-N-[(6-phenylpyrimidin-4-yl)methyl]propanamide
CID 122261886
4-chloro-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzamide
CID 122262337

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea (CID 122262622) is 1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea is COc1ccc(-c2cc(CNC(=O)Nc3cccc(OC)c3OC)ncn2)cc1.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea?
The InChIKey is DXIPRBFJRUFMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-27-16-9-7-14(8-10-16)18-11-15(23-13-24-18)12-22-21(26)25-17-5-4-6-19(28-2)20(17)29-3/h4-11,13H,12H2,1-3H3,(H2,22,25,26).
What are the key properties of 1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea?
1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea has a molecular weight of 394.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-3-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]urea is sourced from PubChem (CID 122262622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).