2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone

C19H22F3N5O3 — CID 58539127

IUPAC2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone
SMILESCNc1nc(Nc2ccc(CC(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C19H22F3N5O3/c1-23-17-13(19(20,21)22)11-24-18(26-17)25-14-4-3-12(9-15(14)29-2)10-16(28)27-5-7-30-8-6-27/h3-4,9,11H,5-8,10H2,1-2H3,(H2,23,24,25,26)
InChIKeyNDAKJJMFFLIJJP-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.69
Rot. Bonds6

About 2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone

2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone (PubChem CID 58539127) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone
PubChem CID58539127
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone
SMILESCNc1nc(Nc2ccc(CC(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C19H22F3N5O3/c1-23-17-13(19(20,21)22)11-24-18(26-17)25-14-4-3-12(9-15(14)29-2)10-16(28)27-5-7-30-8-6-27/h3-4,9,11H,5-8,10H2,1-2H3,(H2,23,24,25,26)
InChIKeyNDAKJJMFFLIJJP-UHFFFAOYSA-N
XLogP2.69
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone (CID 58539127) is 2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone is CNc1nc(Nc2ccc(CC(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone?
The InChIKey is NDAKJJMFFLIJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-23-17-13(19(20,21)22)11-24-18(26-17)25-14-4-3-12(9-15(14)29-2)10-16(28)27-5-7-30-8-6-27/h3-4,9,11H,5-8,10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone?
2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone has a molecular weight of 425.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 58539127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).