diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium

C29H36F3N5O6P+ — CID 162588146

IUPACdiethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium
SMILESCCO[P+](Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C(=O)OC)c4c3C(OC)N(C)C4)n2)cc1)(OC)OCC
InChIInChI=1S/C29H35F3N5O6P/c1-7-42-44(41-6,43-8-2)17-18-9-11-19(12-10-18)34-28-33-15-22(29(30,31)32)25(36-28)35-23-14-13-20(27(38)40-5)21-16-37(3)26(39-4)24(21)23/h9-15,26H,7-8,16-17H2,1-6H3,(H-,33,34,35,36,38)/p+1
InChIKeyYHIVSXVESXLHAT-UHFFFAOYSA-O
MW638.60 g/mol
LogP6.84
Rot. Bonds13

About diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium

diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium (PubChem CID 162588146) has the molecular formula C29H36F3N5O6P+ and a molecular weight of 638.60 g/mol. Its IUPAC name is diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium.

Molecular Properties

Compound Namediethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium
PubChem CID162588146
Molecular FormulaC29H36F3N5O6P+
Molecular Weight638.60 g/mol
Exact Mass638.23
IUPAC Namediethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium
SMILESCCO[P+](Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C(=O)OC)c4c3C(OC)N(C)C4)n2)cc1)(OC)OCC
InChIInChI=1S/C29H35F3N5O6P/c1-7-42-44(41-6,43-8-2)17-18-9-11-19(12-10-18)34-28-33-15-22(29(30,31)32)25(36-28)35-23-14-13-20(27(38)40-5)21-16-37(3)26(39-4)24(21)23/h9-15,26H,7-8,16-17H2,1-6H3,(H-,33,34,35,36,38)/p+1
InChIKeyYHIVSXVESXLHAT-UHFFFAOYSA-O
XLogP6.84
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.60
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium?
The IUPAC name of diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium (CID 162588146) is diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium.
What is the SMILES notation for diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium?
The canonical SMILES for diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium is CCO[P+](Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C(=O)OC)c4c3C(OC)N(C)C4)n2)cc1)(OC)OCC.
What is the InChIKey of diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium?
The InChIKey is YHIVSXVESXLHAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35F3N5O6P/c1-7-42-44(41-6,43-8-2)17-18-9-11-19(12-10-18)34-28-33-15-22(29(30,31)32)25(36-28)35-23-14-13-20(27(38)40-5)21-16-37(3)26(39-4)24(21)23/h9-15,26H,7-8,16-17H2,1-6H3,(H-,33,34,35,36,38)/p+1.
What are the key properties of diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium?
diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium has a molecular weight of 638.60 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-methoxy-[[4-[[4-[(3-methoxy-7-methoxycarbonyl-2-methyl-1,3-dihydroisoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium is sourced from PubChem (CID 162588146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).