4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide

C22H23F3N5O3P — CID 166149992

IUPAC4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide
SMILESCONC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n2)c(C)c1
InChIInChI=1S/C22H23F3N5O3P/c1-13-11-14(20(31)30-33-2)9-10-16(13)28-21-26-12-15(22(23,24)25)19(29-21)27-17-7-5-6-8-18(17)34(3,4)32/h5-12H,1-4H3,(H,30,31)(H2,26,27,28,29)
InChIKeyUSLLSGXZBXZAOE-UHFFFAOYSA-N
MW493.43 g/mol
LogP4.83
Rot. Bonds7

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

4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide (PubChem CID 166149992) has the molecular formula C22H23F3N5O3P and a molecular weight of 493.43 g/mol. Its IUPAC name is 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide.

Molecular Properties

Compound Name4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide
PubChem CID166149992
Molecular FormulaC22H23F3N5O3P
Molecular Weight493.43 g/mol
Exact Mass493.15
IUPAC Name4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide
SMILESCONC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n2)c(C)c1
InChIInChI=1S/C22H23F3N5O3P/c1-13-11-14(20(31)30-33-2)9-10-16(13)28-21-26-12-15(22(23,24)25)19(29-21)27-17-7-5-6-8-18(17)34(3,4)32/h5-12H,1-4H3,(H,30,31)(H2,26,27,28,29)
InChIKeyUSLLSGXZBXZAOE-UHFFFAOYSA-N
XLogP4.83
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-3-ethoxy-N-methoxybenzamide
CID 166149995
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
4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162575974
7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide
CID 167237149
2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 90331524
4-[[5-chloro-4-(2-diethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150034
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
[3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480080
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide?
The IUPAC name of 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide (CID 166149992) is 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide.
What is the SMILES notation for 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide?
The canonical SMILES for 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide is CONC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n2)c(C)c1.
What is the InChIKey of 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide?
The InChIKey is USLLSGXZBXZAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N5O3P/c1-13-11-14(20(31)30-33-2)9-10-16(13)28-21-26-12-15(22(23,24)25)19(29-21)27-17-7-5-6-8-18(17)34(3,4)32/h5-12H,1-4H3,(H,30,31)(H2,26,27,28,29).
What are the key properties of 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide?
4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide has a molecular weight of 493.43 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide is sourced from PubChem (CID 166149992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).