4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile

C21H27FN6O — CID 171343842

IUPAC4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
SMILESCC(C)CCN(c1nc(C#N)nc(N2CCOCC2)n1)C(C)c1ccc(F)cc1
InChIInChI=1S/C21H27FN6O/c1-15(2)8-9-28(16(3)17-4-6-18(22)7-5-17)21-25-19(14-23)24-20(26-21)27-10-12-29-13-11-27/h4-7,15-16H,8-13H2,1-3H3
InChIKeyHKAAZJHKEGWKSI-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.33
Rot. Bonds7

About 4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile

4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile (PubChem CID 171343842) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
PubChem CID171343842
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
SMILESCC(C)CCN(c1nc(C#N)nc(N2CCOCC2)n1)C(C)c1ccc(F)cc1
InChIInChI=1S/C21H27FN6O/c1-15(2)8-9-28(16(3)17-4-6-18(22)7-5-17)21-25-19(14-23)24-20(26-21)27-10-12-29-13-11-27/h4-7,15-16H,8-13H2,1-3H3
InChIKeyHKAAZJHKEGWKSI-UHFFFAOYSA-N
XLogP3.33
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile (CID 171343842) is 4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile is CC(C)CCN(c1nc(C#N)nc(N2CCOCC2)n1)C(C)c1ccc(F)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The InChIKey is HKAAZJHKEGWKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-15(2)8-9-28(16(3)17-4-6-18(22)7-5-17)21-25-19(14-23)24-20(26-21)27-10-12-29-13-11-27/h4-7,15-16H,8-13H2,1-3H3.
What are the key properties of 4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile has a molecular weight of 398.49 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)ethyl-(3-methylbutyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 171343842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).