1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea

C26H27ClN4O3 — CID 46070813

IUPAC1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea
SMILESCOc1cccc(CN2CCCN(c3ccc(C)cc3NC(=O)Nc3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C26H27ClN4O3/c1-18-10-11-24(23(14-18)29-25(32)28-21-8-4-7-20(27)16-21)31-13-5-12-30(26(31)33)17-19-6-3-9-22(15-19)34-2/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H2,28,29,32)
InChIKeyIWMPDLQMZARLAD-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.13
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea

1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea (PubChem CID 46070813) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea
PubChem CID46070813
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea
SMILESCOc1cccc(CN2CCCN(c3ccc(C)cc3NC(=O)Nc3cccc(Cl)c3)C2=O)c1
InChIInChI=1S/C26H27ClN4O3/c1-18-10-11-24(23(14-18)29-25(32)28-21-8-4-7-20(27)16-21)31-13-5-12-30(26(31)33)17-19-6-3-9-22(15-19)34-2/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H2,28,29,32)
InChIKeyIWMPDLQMZARLAD-UHFFFAOYSA-N
XLogP6.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea (CID 46070813) is 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea is COc1cccc(CN2CCCN(c3ccc(C)cc3NC(=O)Nc3cccc(Cl)c3)C2=O)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea?
The InChIKey is IWMPDLQMZARLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-18-10-11-24(23(14-18)29-25(32)28-21-8-4-7-20(27)16-21)31-13-5-12-30(26(31)33)17-19-6-3-9-22(15-19)34-2/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea?
1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea has a molecular weight of 478.98 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea is sourced from PubChem (CID 46070813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).