3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C24H24F3N5O4 — CID 70671307

IUPAC3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CON(C)C3)n1
InChIInChI=1S/C24H24F3N5O4/c1-31(2)22(33)14-8-9-18(20(10-14)34-4)29-23-28-11-17(24(25,26)27)21(30-23)36-19-7-5-6-15-12-32(3)35-13-16(15)19/h5-11H,12-13H2,1-4H3,(H,28,29,30)
InChIKeyJJFLHMBYYZAGMP-UHFFFAOYSA-N
MW503.48 g/mol
LogP4.62
Rot. Bonds6

About 3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 70671307) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID70671307
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Name3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CON(C)C3)n1
InChIInChI=1S/C24H24F3N5O4/c1-31(2)22(33)14-8-9-18(20(10-14)34-4)29-23-28-11-17(24(25,26)27)21(30-23)36-19-7-5-6-15-12-32(3)35-13-16(15)19/h5-11H,12-13H2,1-4H3,(H,28,29,30)
InChIKeyJJFLHMBYYZAGMP-UHFFFAOYSA-N
XLogP4.62
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

3-methyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-3-yl)benzamide
CID 70671226
(E)-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylbut-2-enamide
CID 58522574
5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522670
3-methoxy-4-[[4-[(2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 166798081
N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522598
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530
5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 134301296
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
N-[(3R)-3-fluoropiperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162569486
2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 129214151
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522579
4-[[4-[2-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525317

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 70671307) is 3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CON(C)C3)n1.
What is the InChIKey of 3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is JJFLHMBYYZAGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-31(2)22(33)14-8-9-18(20(10-14)34-4)29-23-28-11-17(24(25,26)27)21(30-23)36-19-7-5-6-15-12-32(3)35-13-16(15)19/h5-11H,12-13H2,1-4H3,(H,28,29,30).
What are the key properties of 3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 503.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 70671307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).