2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine

C21H22FN5 — CID 11078996

IUPAC2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)c2c(c1)C(Nc1nc(N)nc(-c3ccccc3F)n1)CCC2
InChIInChI=1S/C21H22FN5/c1-12-10-13(2)14-7-5-9-18(16(14)11-12)24-21-26-19(25-20(23)27-21)15-6-3-4-8-17(15)22/h3-4,6,8,10-11,18H,5,7,9H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyKTCWMZIEIYOIFZ-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.37
Rot. Bonds3

About 2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine

2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 11078996) has the molecular formula C21H22FN5 and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID11078996
Molecular FormulaC21H22FN5
Molecular Weight363.44 g/mol
Exact Mass363.19
IUPAC Name2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)c2c(c1)C(Nc1nc(N)nc(-c3ccccc3F)n1)CCC2
InChIInChI=1S/C21H22FN5/c1-12-10-13(2)14-7-5-9-18(16(14)11-12)24-21-26-19(25-20(23)27-21)15-6-3-4-8-17(15)22/h3-4,6,8,10-11,18H,5,7,9H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyKTCWMZIEIYOIFZ-UHFFFAOYSA-N
XLogP4.37
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 11078996) is 2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine is Cc1cc(C)c2c(c1)C(Nc1nc(N)nc(-c3ccccc3F)n1)CCC2.
What is the InChIKey of 2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KTCWMZIEIYOIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5/c1-12-10-13(2)14-7-5-9-18(16(14)11-12)24-21-26-19(25-20(23)27-21)15-6-3-4-8-17(15)22/h3-4,6,8,10-11,18H,5,7,9H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine?
2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 363.44 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11078996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).