1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea

C25H24Cl2N4O3 — CID 71955060

IUPAC1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1N1CCCN(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C25H24Cl2N4O3/c1-34-23-10-9-21(29-24(32)28-20-8-3-7-19(27)14-20)15-22(23)31-12-4-11-30(25(31)33)16-17-5-2-6-18(26)13-17/h2-3,5-10,13-15H,4,11-12,16H2,1H3,(H2,28,29,32)
InChIKeyRIHCWTUURXHWLI-UHFFFAOYSA-N
MW499.40 g/mol
LogP6.48
Rot. Bonds6

About 1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea

1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea (PubChem CID 71955060) has the molecular formula C25H24Cl2N4O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea
PubChem CID71955060
Molecular FormulaC25H24Cl2N4O3
Molecular Weight499.40 g/mol
Exact Mass498.12
IUPAC Name1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1N1CCCN(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C25H24Cl2N4O3/c1-34-23-10-9-21(29-24(32)28-20-8-3-7-19(27)14-20)15-22(23)31-12-4-11-30(25(31)33)16-17-5-2-6-18(26)13-17/h2-3,5-10,13-15H,4,11-12,16H2,1H3,(H2,28,29,32)
InChIKeyRIHCWTUURXHWLI-UHFFFAOYSA-N
XLogP6.48
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 56.48
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-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea (CID 71955060) is 1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea is COc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1N1CCCN(Cc2cccc(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea?
The InChIKey is RIHCWTUURXHWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3/c1-34-23-10-9-21(29-24(32)28-20-8-3-7-19(27)14-20)15-22(23)31-12-4-11-30(25(31)33)16-17-5-2-6-18(26)13-17/h2-3,5-10,13-15H,4,11-12,16H2,1H3,(H2,28,29,32).
What are the key properties of 1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea?
1-(3-chlorophenyl)-3-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea has a molecular weight of 499.40 g/mol, XLogP of 6.48, 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-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-4-methoxyphenyl]urea is sourced from PubChem (CID 71955060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).