methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate

C27H27F3N4O6 — CID 143998918

IUPACmethyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1Oc1nc(Nc2ccc(C(=O)NC3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O6/c1-15-5-4-6-20(22(15)25(36)38-3)40-24-18(27(28,29)30)14-31-26(34-24)33-19-8-7-16(13-21(19)37-2)23(35)32-17-9-11-39-12-10-17/h4-8,13-14,17H,9-12H2,1-3H3,(H,32,35)(H,31,33,34)
InChIKeyUQYOYSNNKHIBED-UHFFFAOYSA-N
MW560.53 g/mol
LogP5.04
Rot. Bonds8

About methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate

methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate (PubChem CID 143998918) has the molecular formula C27H27F3N4O6 and a molecular weight of 560.53 g/mol. Its IUPAC name is methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate
PubChem CID143998918
Molecular FormulaC27H27F3N4O6
Molecular Weight560.53 g/mol
Exact Mass560.19
IUPAC Namemethyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1Oc1nc(Nc2ccc(C(=O)NC3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H27F3N4O6/c1-15-5-4-6-20(22(15)25(36)38-3)40-24-18(27(28,29)30)14-31-26(34-24)33-19-8-7-16(13-21(19)37-2)23(35)32-17-9-11-39-12-10-17/h4-8,13-14,17H,9-12H2,1-3H3,(H,32,35)(H,31,33,34)
InChIKeyUQYOYSNNKHIBED-UHFFFAOYSA-N
XLogP5.04
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate with MolForge

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Related Compounds

4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 134301569
3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522603
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
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
4-[[4-[2-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525317
3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 58522548
CID 89070558
CID 89070558
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46208509
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
2-fluoro-4-[[4-[(3-hydroxy-2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(oxan-4-yl)benzamide
CID 134301502
4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 90290773
4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 134301491

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate?
The IUPAC name of methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate (CID 143998918) is methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate.
What is the SMILES notation for methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate?
The canonical SMILES for methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate is COC(=O)c1c(C)cccc1Oc1nc(Nc2ccc(C(=O)NC3CCOCC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate?
The InChIKey is UQYOYSNNKHIBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O6/c1-15-5-4-6-20(22(15)25(36)38-3)40-24-18(27(28,29)30)14-31-26(34-24)33-19-8-7-16(13-21(19)37-2)23(35)32-17-9-11-39-12-10-17/h4-8,13-14,17H,9-12H2,1-3H3,(H,32,35)(H,31,33,34).
What are the key properties of methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate?
methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate has a molecular weight of 560.53 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate is sourced from PubChem (CID 143998918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).