1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea

C17H17F2N7O2 — CID 70845189

IUPAC1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea
SMILESCc1noc(NC(=O)NCCNc2ncnc(-c3cccc(F)c3F)n2)c1C
InChIInChI=1S/C17H17F2N7O2/c1-9-10(2)26-28-15(9)25-17(27)21-7-6-20-16-23-8-22-14(24-16)11-4-3-5-12(18)13(11)19/h3-5,8H,6-7H2,1-2H3,(H2,21,25,27)(H,20,22,23,24)
InChIKeyKXLFOVMJYFFFBA-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.66
Rot. Bonds6

About 1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea

1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea (PubChem CID 70845189) has the molecular formula C17H17F2N7O2 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea
PubChem CID70845189
Molecular FormulaC17H17F2N7O2
Molecular Weight389.37 g/mol
Exact Mass389.14
IUPAC Name1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea
SMILESCc1noc(NC(=O)NCCNc2ncnc(-c3cccc(F)c3F)n2)c1C
InChIInChI=1S/C17H17F2N7O2/c1-9-10(2)26-28-15(9)25-17(27)21-7-6-20-16-23-8-22-14(24-16)11-4-3-5-12(18)13(11)19/h3-5,8H,6-7H2,1-2H3,(H2,21,25,27)(H,20,22,23,24)
InChIKeyKXLFOVMJYFFFBA-UHFFFAOYSA-N
XLogP2.66
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea (CID 70845189) is 1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea is Cc1noc(NC(=O)NCCNc2ncnc(-c3cccc(F)c3F)n2)c1C.
What is the InChIKey of 1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea?
The InChIKey is KXLFOVMJYFFFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N7O2/c1-9-10(2)26-28-15(9)25-17(27)21-7-6-20-16-23-8-22-14(24-16)11-4-3-5-12(18)13(11)19/h3-5,8H,6-7H2,1-2H3,(H2,21,25,27)(H,20,22,23,24).
What are the key properties of 1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea?
1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea has a molecular weight of 389.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(2,3-difluorophenyl)-1,3,5-triazin-2-yl]amino]ethyl]-3-(3,4-dimethyl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 70845189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).