2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid

C24H26F3N4O6P — CID 58293009

IUPAC2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3C(=O)O)n2)c(OC)c1)OCC
InChIInChI=1S/C24H26F3N4O6P/c1-4-36-38(34,37-5-2)14-15-10-11-19(20(12-15)35-3)30-23-28-13-17(24(25,26)27)21(31-23)29-18-9-7-6-8-16(18)22(32)33/h6-13H,4-5,14H2,1-3H3,(H,32,33)(H2,28,29,30,31)
InChIKeyUZOMFSTWDFGREK-UHFFFAOYSA-N
MW554.46 g/mol
LogP6.46
Rot. Bonds12

About 2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid

2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 58293009) has the molecular formula C24H26F3N4O6P and a molecular weight of 554.46 g/mol. Its IUPAC name is 2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID58293009
Molecular FormulaC24H26F3N4O6P
Molecular Weight554.46 g/mol
Exact Mass554.15
IUPAC Name2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3C(=O)O)n2)c(OC)c1)OCC
InChIInChI=1S/C24H26F3N4O6P/c1-4-36-38(34,37-5-2)14-15-10-11-19(20(12-15)35-3)30-23-28-13-17(24(25,26)27)21(31-23)29-18-9-7-6-8-16(18)22(32)33/h6-13H,4-5,14H2,1-3H3,(H,32,33)(H2,28,29,30,31)
InChIKeyUZOMFSTWDFGREK-UHFFFAOYSA-N
XLogP6.46
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide
CID 86697773
7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3,3-trimethylisoindol-1-one
CID 58292931
[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]-pyrrolidin-1-ylmethanone
CID 123584631
3-[5-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-4-oxoquinolin-1-yl]pentan-3-ylphosphonic acid
CID 87326372
cis-(1S,2R)-4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-hydroxy-2-methylisoindol-4-yl]cyclopentane-1,2-diol
CID 123623844
ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 58293068
[3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480080
7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 58292954
7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
CID 58292959
2-[[2-[4-[bis(2-methoxyethoxy)phosphorylmethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292955
6-[5-chloro-1-(3-hydroxypropyl)pyrazol-4-yl]-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
CID 86697789
[4-[[4-[5-fluoro-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methylphosphonic acid
CID 67480466

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid (CID 58293009) is 2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3C(=O)O)n2)c(OC)c1)OCC.
What is the InChIKey of 2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is UZOMFSTWDFGREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N4O6P/c1-4-36-38(34,37-5-2)14-15-10-11-19(20(12-15)35-3)30-23-28-13-17(24(25,26)27)21(31-23)29-18-9-7-6-8-16(18)22(32)33/h6-13H,4-5,14H2,1-3H3,(H,32,33)(H2,28,29,30,31).
What are the key properties of 2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 554.46 g/mol, XLogP of 6.46, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 58293009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).