1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea

C17H20F3N7O2 — CID 122254787

IUPAC1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea
SMILESCN(C)c1nc(CNC(=O)Nc2ccc(F)c(F)c2F)nc(N2CCOCC2)n1
InChIInChI=1S/C17H20F3N7O2/c1-26(2)15-23-12(24-16(25-15)27-5-7-29-8-6-27)9-21-17(28)22-11-4-3-10(18)13(19)14(11)20/h3-4H,5-9H2,1-2H3,(H2,21,22,28)
InChIKeyQYYUOHWCVUTGIC-UHFFFAOYSA-N
MW411.39 g/mol
LogP1.51
Rot. Bonds5

About 1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea

1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 122254787) has the molecular formula C17H20F3N7O2 and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID122254787
Molecular FormulaC17H20F3N7O2
Molecular Weight411.39 g/mol
Exact Mass411.16
IUPAC Name1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea
SMILESCN(C)c1nc(CNC(=O)Nc2ccc(F)c(F)c2F)nc(N2CCOCC2)n1
InChIInChI=1S/C17H20F3N7O2/c1-26(2)15-23-12(24-16(25-15)27-5-7-29-8-6-27)9-21-17(28)22-11-4-3-10(18)13(19)14(11)20/h3-4H,5-9H2,1-2H3,(H2,21,22,28)
InChIKeyQYYUOHWCVUTGIC-UHFFFAOYSA-N
XLogP1.51
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(4-ethylphenyl)urea
CID 122254744
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2,3,4-trifluorobenzamide
CID 122254319
2-(2,4-difluorophenyl)-N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]acetamide
CID 122254848
1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 121138087
1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea
CID 122254255
N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 122254858
2-chloro-N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-6-fluorobenzamide
CID 122254715
(E)-N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 121138116
N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 122254842
N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-1-(2-fluorophenyl)methanesulfonamide
CID 122254931
N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 122254859
N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-2-fluorobenzenesulfonamide
CID 119099669

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea (CID 122254787) is 1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea is CN(C)c1nc(CNC(=O)Nc2ccc(F)c(F)c2F)nc(N2CCOCC2)n1.
What is the InChIKey of 1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is QYYUOHWCVUTGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N7O2/c1-26(2)15-23-12(24-16(25-15)27-5-7-29-8-6-27)9-21-17(28)22-11-4-3-10(18)13(19)14(11)20/h3-4H,5-9H2,1-2H3,(H2,21,22,28).
What are the key properties of 1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea?
1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 411.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 122254787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).