4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine

C19H24F3N7O — CID 122592585

IUPAC4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine
SMILESCc1ncc(-c2nc(N3CCCCCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C19H24F3N7O/c1-13-23-12-14(15(24-13)19(20,21)22)16-25-17(28-6-4-2-3-5-7-28)27-18(26-16)29-8-10-30-11-9-29/h12H,2-11H2,1H3
InChIKeyHXPNPEJXUPEKAX-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.87
Rot. Bonds3

About 4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine

4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine (PubChem CID 122592585) has the molecular formula C19H24F3N7O and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine
PubChem CID122592585
Molecular FormulaC19H24F3N7O
Molecular Weight423.44 g/mol
Exact Mass423.20
IUPAC Name4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine
SMILESCc1ncc(-c2nc(N3CCCCCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C19H24F3N7O/c1-13-23-12-14(15(24-13)19(20,21)22)16-25-17(28-6-4-2-3-5-7-28)27-18(26-16)29-8-10-30-11-9-29/h12H,2-11H2,1H3
InChIKeyHXPNPEJXUPEKAX-UHFFFAOYSA-N
XLogP2.87
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine (CID 122592585) is 4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine is Cc1ncc(-c2nc(N3CCCCCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1.
What is the InChIKey of 4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine?
The InChIKey is HXPNPEJXUPEKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O/c1-13-23-12-14(15(24-13)19(20,21)22)16-25-17(28-6-4-2-3-5-7-28)27-18(26-16)29-8-10-30-11-9-29/h12H,2-11H2,1H3.
What are the key properties of 4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine?
4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine has a molecular weight of 423.44 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-yl)-6-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 122592585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).