3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea

C13H14ClN5O3 — CID 134119610

IUPAC3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1ccc(Oc2nc(C)nc(Cl)n2)cc1
InChIInChI=1S/C13H14ClN5O3/c1-8-15-11(14)18-12(16-8)22-10-6-4-9(5-7-10)17-13(20)19(2)21-3/h4-7H,1-3H3,(H,17,20)
InChIKeyLJPRAPXYHXPVOK-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.65
Rot. Bonds4

About 3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea

3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea (PubChem CID 134119610) has the molecular formula C13H14ClN5O3 and a molecular weight of 323.74 g/mol. Its IUPAC name is 3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea
PubChem CID134119610
Molecular FormulaC13H14ClN5O3
Molecular Weight323.74 g/mol
Exact Mass323.08
IUPAC Name3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1ccc(Oc2nc(C)nc(Cl)n2)cc1
InChIInChI=1S/C13H14ClN5O3/c1-8-15-11(14)18-12(16-8)22-10-6-4-9(5-7-10)17-13(20)19(2)21-3/h4-7H,1-3H3,(H,17,20)
InChIKeyLJPRAPXYHXPVOK-UHFFFAOYSA-N
XLogP2.65
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)
CID 173361300
3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 12953558
1-methoxy-1-methyl-3-[4-[(3-methylphenyl)methoxy]phenyl]urea
CID 12893509
methyl N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamate
CID 108742490
3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea
CID 12893499
4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-N-methylaniline
CID 62859687
2,4-dichloro-6-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]phenoxy]-1,3,5-triazine
CID 10341266
3-[4-[(6-chloro-2-pyridinyl)oxy]phenyl]-1,1-dimethylurea
CID 21391446
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-methoxyacetamide
CID 108742534
1-methoxy-1-methyl-3-[4-(6-phenylhexoxy)phenyl]urea
CID 13424076
3-[4-(2-cyclohexylethoxy)phenyl]-1-methoxy-1-methylurea
CID 23275933
3-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-1,1-dimethylurea
CID 21391449

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea (CID 134119610) is 3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea is CON(C)C(=O)Nc1ccc(Oc2nc(C)nc(Cl)n2)cc1.
What is the InChIKey of 3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea?
The InChIKey is LJPRAPXYHXPVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O3/c1-8-15-11(14)18-12(16-8)22-10-6-4-9(5-7-10)17-13(20)19(2)21-3/h4-7H,1-3H3,(H,17,20).
What are the key properties of 3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea?
3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea has a molecular weight of 323.74 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea is sourced from PubChem (CID 134119610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).