4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide

C23H25F3N5O4P — CID 166149995

IUPAC4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide
SMILESCCOc1cc(C(=O)NOC)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C23H25F3N5O4P/c1-5-35-18-12-14(21(32)31-34-2)10-11-16(18)29-22-27-13-15(23(24,25)26)20(30-22)28-17-8-6-7-9-19(17)36(3,4)33/h6-13H,5H2,1-4H3,(H,31,32)(H2,27,28,29,30)
InChIKeyCIDGDUUCBUABEN-UHFFFAOYSA-N
MW523.45 g/mol
LogP4.92
Rot. Bonds9

About 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide

4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide (PubChem CID 166149995) has the molecular formula C23H25F3N5O4P and a molecular weight of 523.45 g/mol. Its IUPAC name is 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide.

Molecular Properties

Compound Name4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide
PubChem CID166149995
Molecular FormulaC23H25F3N5O4P
Molecular Weight523.45 g/mol
Exact Mass523.16
IUPAC Name4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide
SMILESCCOc1cc(C(=O)NOC)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C23H25F3N5O4P/c1-5-35-18-12-14(21(32)31-34-2)10-11-16(18)29-22-27-13-15(23(24,25)26)20(30-22)28-17-8-6-7-9-19(17)36(3,4)33/h6-13H,5H2,1-4H3,(H,31,32)(H2,27,28,29,30)
InChIKeyCIDGDUUCBUABEN-UHFFFAOYSA-N
XLogP4.92
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.45
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide
CID 166149992
methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate
CID 175392443
methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
CID 166150051
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide
CID 166150090
2-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
CID 58293009
6-bromo-3-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methoxypyridine-2-carboxamide
CID 86697773
4-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-propylbenzamide
CID 90737339
4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162575974
4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150034
[3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480080
[4-[[4-[[6-bromo-2-(methoxycarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-ethoxy-oxophosphanium
CID 154037095

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide?
The IUPAC name of 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide (CID 166149995) is 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide.
What is the SMILES notation for 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide?
The canonical SMILES for 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide is CCOc1cc(C(=O)NOC)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide?
The InChIKey is CIDGDUUCBUABEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N5O4P/c1-5-35-18-12-14(21(32)31-34-2)10-11-16(18)29-22-27-13-15(23(24,25)26)20(30-22)28-17-8-6-7-9-19(17)36(3,4)33/h6-13H,5H2,1-4H3,(H,31,32)(H2,27,28,29,30).
What are the key properties of 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide?
4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide has a molecular weight of 523.45 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide is sourced from PubChem (CID 166149995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).