2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol

C13H15ClFN5O — CID 167905183

IUPAC2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol
SMILESCCc1nc(N)nc(NC(CO)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H15ClFN5O/c1-2-11-18-12(16)20-13(19-11)17-10(6-21)7-3-4-9(15)8(14)5-7/h3-5,10,21H,2,6H2,1H3,(H3,16,17,18,19,20)
InChIKeyCCSMRDYSSPZOIU-UHFFFAOYSA-N
MW311.75 g/mol
LogP1.95
Rot. Bonds5

About 2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol

2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol (PubChem CID 167905183) has the molecular formula C13H15ClFN5O and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol
PubChem CID167905183
Molecular FormulaC13H15ClFN5O
Molecular Weight311.75 g/mol
Exact Mass311.09
IUPAC Name2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol
SMILESCCc1nc(N)nc(NC(CO)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H15ClFN5O/c1-2-11-18-12(16)20-13(19-11)17-10(6-21)7-3-4-9(15)8(14)5-7/h3-5,10,21H,2,6H2,1H3,(H3,16,17,18,19,20)
InChIKeyCCSMRDYSSPZOIU-UHFFFAOYSA-N
XLogP1.95
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol with MolForge

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Related Compounds

(2R)-2-(3-chloro-4-fluorophenyl)-2-(hydroxyamino)ethanol
CID 130642918
N-[(1R)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]acetamide
CID 147274817
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]acetamide;ethane
CID 142863332
2-amino-2-(3-chloro-4-fluorophenyl)ethanol
CID 3564183
4-[1-(3-chloro-4-fluorophenyl)ethyl]-6-(1-fluoropropyl)-1,3,5-triazin-2-amine
CID 70147239
2-(3-chloro-4-fluorophenyl)-2-[(8-methoxy-2-methylquinolin-4-yl)amino]ethanol
CID 166383018
1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine
CID 63094690
2-N-[1-(4-chloro-3-methylphenyl)propyl]-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CID 15594759
2-(3-chloro-4-fluorophenyl)-2-(cycloheptylamino)ethanol
CID 81165963
(2R)-2-[1-(3-chloro-4-fluorophenyl)ethylamino]propan-1-ol
CID 114987014
1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine
CID 81146229
1-(3-chloro-4-fluorophenyl)-N-(4-chlorophenyl)ethane-1,2-diamine
CID 81145659

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol?
The IUPAC name of 2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol (CID 167905183) is 2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol?
The canonical SMILES for 2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol is CCc1nc(N)nc(NC(CO)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol?
The InChIKey is CCSMRDYSSPZOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5O/c1-2-11-18-12(16)20-13(19-11)17-10(6-21)7-3-4-9(15)8(14)5-7/h3-5,10,21H,2,6H2,1H3,(H3,16,17,18,19,20).
What are the key properties of 2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol?
2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol has a molecular weight of 311.75 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-ethyl-1,3,5-triazin-2-yl)amino]-2-(3-chloro-4-fluorophenyl)ethanol is sourced from PubChem (CID 167905183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).