1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea

C20H27N5O — CID 122318115

IUPAC1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESCCc1ccccc1NC(=O)NCc1nc(C)cc(N2CCCCC2)n1
InChIInChI=1S/C20H27N5O/c1-3-16-9-5-6-10-17(16)23-20(26)21-14-18-22-15(2)13-19(24-18)25-11-7-4-8-12-25/h5-6,9-10,13H,3-4,7-8,11-12,14H2,1-2H3,(H2,21,23,26)
InChIKeyFVKIKHHRELZEDF-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.66
Rot. Bonds5

About 1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea

1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea (PubChem CID 122318115) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
PubChem CID122318115
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESCCc1ccccc1NC(=O)NCc1nc(C)cc(N2CCCCC2)n1
InChIInChI=1S/C20H27N5O/c1-3-16-9-5-6-10-17(16)23-20(26)21-14-18-22-15(2)13-19(24-18)25-11-7-4-8-12-25/h5-6,9-10,13H,3-4,7-8,11-12,14H2,1-2H3,(H2,21,23,26)
InChIKeyFVKIKHHRELZEDF-UHFFFAOYSA-N
XLogP3.66
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The IUPAC name of 1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea (CID 122318115) is 1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea is CCc1ccccc1NC(=O)NCc1nc(C)cc(N2CCCCC2)n1.
What is the InChIKey of 1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The InChIKey is FVKIKHHRELZEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-3-16-9-5-6-10-17(16)23-20(26)21-14-18-22-15(2)13-19(24-18)25-11-7-4-8-12-25/h5-6,9-10,13H,3-4,7-8,11-12,14H2,1-2H3,(H2,21,23,26).
What are the key properties of 1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea has a molecular weight of 353.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 122318115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).