methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate

C21H21F3N5O3P — CID 175392443

IUPACmethyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n2)nc1
InChIInChI=1S/C21H21F3N5O3P/c1-32-19(30)13-8-9-14(25-10-13)11-26-20-27-12-15(21(22,23)24)18(29-20)28-16-6-4-5-7-17(16)33(2,3)31/h4-10,12H,11H2,1-3H3,(H2,26,27,28,29)
InChIKeyQFBHTXAQDDYTFC-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.28
Rot. Bonds7

About methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate

methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate (PubChem CID 175392443) has the molecular formula C21H21F3N5O3P and a molecular weight of 479.40 g/mol. Its IUPAC name is methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate
PubChem CID175392443
Molecular FormulaC21H21F3N5O3P
Molecular Weight479.40 g/mol
Exact Mass479.13
IUPAC Namemethyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n2)nc1
InChIInChI=1S/C21H21F3N5O3P/c1-32-19(30)13-8-9-14(25-10-13)11-26-20-27-12-15(21(22,23)24)18(29-20)28-16-6-4-5-7-17(16)33(2,3)31/h4-10,12H,11H2,1-3H3,(H2,26,27,28,29)
InChIKeyQFBHTXAQDDYTFC-UHFFFAOYSA-N
XLogP4.28
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methoxy-3-methylbenzamide
CID 166149992
methyl 2-cyano-4-[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
CID 166150051
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-N-benzyl-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501683
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
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
7-[[4-(2-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-methylpropoxy)-2,3-dihydro-1-benzofuran-4-carboxamide
CID 167237149
2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292991
2-[[2-[4-[bis(2-methoxyethoxy)phosphorylmethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292955
methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;molecular hydrogen
CID 145238567
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate (CID 175392443) is methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNc2ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n2)nc1.
What is the InChIKey of methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is QFBHTXAQDDYTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N5O3P/c1-32-19(30)13-8-9-14(25-10-13)11-26-20-27-12-15(21(22,23)24)18(29-20)28-16-6-4-5-7-17(16)33(2,3)31/h4-10,12H,11H2,1-3H3,(H2,26,27,28,29).
What are the key properties of methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate?
methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 479.40 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[4-(2-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 175392443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).