methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate

C22H19F3N5O3P — CID 166150051

IUPACmethyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n2)cc1C#N
InChIInChI=1S/C22H19F3N5O3P/c1-33-20(31)15-9-8-14(10-13(15)11-26)28-21-27-12-16(22(23,24)25)19(30-21)29-17-6-4-5-7-18(17)34(2,3)32/h4-10,12H,1-3H3,(H2,27,28,29,30)
InChIKeyVHXCJNHFQQWZDP-UHFFFAOYSA-N
MW489.39 g/mol
LogP4.89
Rot. Bonds6

About methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate

methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 166150051) has the molecular formula C22H19F3N5O3P and a molecular weight of 489.39 g/mol. Its IUPAC name is methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
PubChem CID166150051
Molecular FormulaC22H19F3N5O3P
Molecular Weight489.39 g/mol
Exact Mass489.12
IUPAC Namemethyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n2)cc1C#N
InChIInChI=1S/C22H19F3N5O3P/c1-33-20(31)15-9-8-14(10-13(15)11-26)28-21-27-12-16(22(23,24)25)19(30-21)29-17-6-4-5-7-18(17)34(2,3)32/h4-10,12H,1-3H3,(H2,27,28,29,30)
InChIKeyVHXCJNHFQQWZDP-UHFFFAOYSA-N
XLogP4.89
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate
CID 175392443
4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide
CID 166149992
4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethoxy-N-methoxybenzamide
CID 166149995
7-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-2,3-dihydro-1-benzofuran-4-carboxamide
CID 166150090
2-[[2-[4-[bis(2-methoxyethoxy)phosphorylmethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292955
methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
CID 155463519
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
CID 154638111
2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292991
[4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480278
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
4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 163419796

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate (CID 166150051) is methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n2)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is VHXCJNHFQQWZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N5O3P/c1-33-20(31)15-9-8-14(10-13(15)11-26)28-21-27-12-16(22(23,24)25)19(30-21)29-17-6-4-5-7-18(17)34(2,3)32/h4-10,12H,1-3H3,(H2,27,28,29,30).
What are the key properties of methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 489.39 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 166150051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).