1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea

C16H22ClN7O2 — CID 2239351

IUPAC1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea
SMILESCN(C)c1nc(OCCNC(=O)Nc2ccc(Cl)cc2)nc(N(C)C)n1
InChIInChI=1S/C16H22ClN7O2/c1-23(2)13-20-14(24(3)4)22-16(21-13)26-10-9-18-15(25)19-12-7-5-11(17)6-8-12/h5-8H,9-10H2,1-4H3,(H2,18,19,25)
InChIKeyLSELVNBHSRRGND-UHFFFAOYSA-N
MW379.85 g/mol
LogP1.86
Rot. Bonds7

About 1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea

1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea (PubChem CID 2239351) has the molecular formula C16H22ClN7O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea
PubChem CID2239351
Molecular FormulaC16H22ClN7O2
Molecular Weight379.85 g/mol
Exact Mass379.15
IUPAC Name1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea
SMILESCN(C)c1nc(OCCNC(=O)Nc2ccc(Cl)cc2)nc(N(C)C)n1
InChIInChI=1S/C16H22ClN7O2/c1-23(2)13-20-14(24(3)4)22-16(21-13)26-10-9-18-15(25)19-12-7-5-11(17)6-8-12/h5-8H,9-10H2,1-4H3,(H2,18,19,25)
InChIKeyLSELVNBHSRRGND-UHFFFAOYSA-N
XLogP1.86
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-6-morpholin-4-yl-N'-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4-diamine
CID 3243109
2-[[4-(4-Chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 2055451
2-({4-[(4-Chlorophenyl)amino]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}amino)ethan-1-ol
CID 3141864
[4-(4-Chloro-phenylamino)-6-diethylamino-[1,3,5]triazin-2-yloxy]-acetonitrile
CID 647226
2-{[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]oxy}ethyl (2,4-dichlorophenyl)carbamate
CID 658358
1-(2-((4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl)oxy)ethyl)-3-phenylurea
CID 658880
1-(2-((4,6-Bis(diethylamino)-1,3,5-triazin-2-yl)oxy)ethyl)-3-phenylurea
CID 4364919
(4-Chloro-phenyl)-[4-morpholin-4-yl-6-(2,2,2-trifluoro-1-trifluoromethyl-ethoxy)-[1,3,5]triazin-2-yl]-amine
CID 2237865
Ethyl 4-((4-amino-6-((4-chlorophenyl)amino)-1,3,5-triazin-2-yl)methyl)-1-piperazinecarboxylate
CID 3159870
N-(3-chlorophenyl)-4,6-dimorpholino-1,3,5-triazin-2-amine hydrochloride
CID 16810777
2-({4-[(4-Chlorophenyl)amino]-6-ethoxy-1,3,5-triazin-2-YL}amino)ethan-1-OL
CID 5124090
6-Chloro-N-(4-chloro-phenyl)-N'-propyl-[1,3,5]triazine-2,4-diamine
CID 3107863

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea (CID 2239351) is 1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea is CN(C)c1nc(OCCNC(=O)Nc2ccc(Cl)cc2)nc(N(C)C)n1.
What is the InChIKey of 1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea?
The InChIKey is LSELVNBHSRRGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN7O2/c1-23(2)13-20-14(24(3)4)22-16(21-13)26-10-9-18-15(25)19-12-7-5-11(17)6-8-12/h5-8H,9-10H2,1-4H3,(H2,18,19,25).
What are the key properties of 1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea?
1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea has a molecular weight of 379.85 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 2239351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).