2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone

C20H24F3N5O4 — CID 58539213

IUPAC2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone
SMILESCNc1nc(Nc2cc(OC)c(CC(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O4/c1-24-18-13(20(21,22)23)11-25-19(27-18)26-14-10-15(30-2)12(8-16(14)31-3)9-17(29)28-4-6-32-7-5-28/h8,10-11H,4-7,9H2,1-3H3,(H2,24,25,26,27)
InChIKeyLWKQXGBCHLPJBB-UHFFFAOYSA-N
MW455.44 g/mol
LogP2.70
Rot. Bonds7

About 2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone

2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone (PubChem CID 58539213) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone
PubChem CID58539213
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone
SMILESCNc1nc(Nc2cc(OC)c(CC(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O4/c1-24-18-13(20(21,22)23)11-25-19(27-18)26-14-10-15(30-2)12(8-16(14)31-3)9-17(29)28-4-6-32-7-5-28/h8,10-11H,4-7,9H2,1-3H3,(H2,24,25,26,27)
InChIKeyLWKQXGBCHLPJBB-UHFFFAOYSA-N
XLogP2.70
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone (CID 58539213) is 2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone is CNc1nc(Nc2cc(OC)c(CC(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone?
The InChIKey is LWKQXGBCHLPJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O4/c1-24-18-13(20(21,22)23)11-25-19(27-18)26-14-10-15(30-2)12(8-16(14)31-3)9-17(29)28-4-6-32-7-5-28/h8,10-11H,4-7,9H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone?
2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone has a molecular weight of 455.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 58539213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).