1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea

C12H13ClN6O3 — CID 110191870

IUPAC1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea
SMILESCOc1nc(NNC(=O)Nc2ccccc2Cl)nc(OC)n1
InChIInChI=1S/C12H13ClN6O3/c1-21-11-15-9(16-12(17-11)22-2)18-19-10(20)14-8-6-4-3-5-7(8)13/h3-6H,1-2H3,(H2,14,19,20)(H,15,16,17,18)
InChIKeyMZNMHFRSASGYGU-UHFFFAOYSA-N
MW324.73 g/mol
LogP1.69
Rot. Bonds5

About 1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea

1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea (PubChem CID 110191870) has the molecular formula C12H13ClN6O3 and a molecular weight of 324.73 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea
PubChem CID110191870
Molecular FormulaC12H13ClN6O3
Molecular Weight324.73 g/mol
Exact Mass324.07
IUPAC Name1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea
SMILESCOc1nc(NNC(=O)Nc2ccccc2Cl)nc(OC)n1
InChIInChI=1S/C12H13ClN6O3/c1-21-11-15-9(16-12(17-11)22-2)18-19-10(20)14-8-6-4-3-5-7(8)13/h3-6H,1-2H3,(H2,14,19,20)(H,15,16,17,18)
InChIKeyMZNMHFRSASGYGU-UHFFFAOYSA-N
XLogP1.69
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-(2-chlorophenyl)-3-(2-methylprop-1-enyl)urea
CID 108909779
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CID 14835177

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea (CID 110191870) is 1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea is COc1nc(NNC(=O)Nc2ccccc2Cl)nc(OC)n1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea?
The InChIKey is MZNMHFRSASGYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O3/c1-21-11-15-9(16-12(17-11)22-2)18-19-10(20)14-8-6-4-3-5-7(8)13/h3-6H,1-2H3,(H2,14,19,20)(H,15,16,17,18).
What are the key properties of 1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea?
1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea has a molecular weight of 324.73 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]urea is sourced from PubChem (CID 110191870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).