[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid

C20H18F4N5O4P — CID 67480577

IUPAC[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(F)P(=O)(O)O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C20H18F4N5O4P/c1-25-18(30)13-4-2-3-5-15(13)28-17-14(20(22,23)24)10-26-19(29-17)27-12-8-6-11(7-9-12)16(21)34(31,32)33/h2-10,16H,1H3,(H,25,30)(H2,31,32,33)(H2,26,27,28,29)
InChIKeyYMSDSAUIIVGZEQ-UHFFFAOYSA-N
MW499.36 g/mol
LogP4.49
Rot. Bonds7

About [fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid

[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid (PubChem CID 67480577) has the molecular formula C20H18F4N5O4P and a molecular weight of 499.36 g/mol. Its IUPAC name is [fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
PubChem CID67480577
Molecular FormulaC20H18F4N5O4P
Molecular Weight499.36 g/mol
Exact Mass499.10
IUPAC Name[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(F)P(=O)(O)O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C20H18F4N5O4P/c1-25-18(30)13-4-2-3-5-15(13)28-17-14(20(22,23)24)10-26-19(29-17)27-12-8-6-11(7-9-12)16(21)34(31,32)33/h2-10,16H,1H3,(H,25,30)(H2,31,32,33)(H2,26,27,28,29)
InChIKeyYMSDSAUIIVGZEQ-UHFFFAOYSA-N
XLogP4.49
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480041
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
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
[4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480278
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
3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
CID 67256613
[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
[4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480164

Frequently Asked Questions

What is the IUPAC name of [fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid?
The IUPAC name of [fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid (CID 67480577) is [fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid?
The canonical SMILES for [fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(F)P(=O)(O)O)cc2)ncc1C(F)(F)F.
What is the InChIKey of [fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid?
The InChIKey is YMSDSAUIIVGZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N5O4P/c1-25-18(30)13-4-2-3-5-15(13)28-17-14(20(22,23)24)10-26-19(29-17)27-12-8-6-11(7-9-12)16(21)34(31,32)33/h2-10,16H,1H3,(H,25,30)(H2,31,32,33)(H2,26,27,28,29).
What are the key properties of [fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid?
[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid has a molecular weight of 499.36 g/mol, XLogP of 4.49, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 67480577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).