2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C25H29F3N5O5P — CID 58292991

IUPAC2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCOP(=O)(OCC)C(OC)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3C(=O)NC)n2)cc1
InChIInChI=1S/C25H29F3N5O5P/c1-5-37-39(35,38-6-2)23(36-4)16-11-13-17(14-12-16)31-24-30-15-19(25(26,27)28)21(33-24)32-20-10-8-7-9-18(20)22(34)29-3/h7-15,23H,5-6H2,1-4H3,(H,29,34)(H2,30,31,32,33)
InChIKeyCHLFUTBEYBHAPY-UHFFFAOYSA-N
MW567.51 g/mol
LogP6.25
Rot. Bonds12

About 2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 58292991) has the molecular formula C25H29F3N5O5P and a molecular weight of 567.51 g/mol. Its IUPAC name is 2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID58292991
Molecular FormulaC25H29F3N5O5P
Molecular Weight567.51 g/mol
Exact Mass567.19
IUPAC Name2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCOP(=O)(OCC)C(OC)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3C(=O)NC)n2)cc1
InChIInChI=1S/C25H29F3N5O5P/c1-5-37-39(35,38-6-2)23(36-4)16-11-13-17(14-12-16)31-24-30-15-19(25(26,27)28)21(33-24)32-20-10-8-7-9-18(20)22(34)29-3/h7-15,23H,5-6H2,1-4H3,(H,29,34)(H2,30,31,32,33)
InChIKeyCHLFUTBEYBHAPY-UHFFFAOYSA-N
XLogP6.25
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 56.25
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

2-[[2-[4-[bis(2-methoxyethoxy)phosphorylmethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292955
[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480041
[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480577
2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 177474003
2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830346
[1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid
CID 67253951
3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
CID 67256613
2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
CID 58293009
N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
CID 172624731
2-[[2-[4-[[[3,4-dioxo-2-[2-(prop-2-enoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162643259
N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
CID 172624760
[4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480278

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 58292991) is 2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is CCOP(=O)(OCC)C(OC)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3C(=O)NC)n2)cc1.
What is the InChIKey of 2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is CHLFUTBEYBHAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N5O5P/c1-5-37-39(35,38-6-2)23(36-4)16-11-13-17(14-12-16)31-24-30-15-19(25(26,27)28)21(33-24)32-20-10-8-7-9-18(20)22(34)29-3/h7-15,23H,5-6H2,1-4H3,(H,29,34)(H2,30,31,32,33).
What are the key properties of 2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 567.51 g/mol, XLogP of 6.25, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 58292991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).