methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate

C21H19FN4O3 — CID 109328805

IUPACmethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C21H19FN4O3/c1-13-11-18(19(27)23-12-14-7-9-15(22)10-8-14)26-21(24-13)25-17-6-4-3-5-16(17)20(28)29-2/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyIOUNULBZJKDVIM-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.38
Rot. Bonds6

About methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate

methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 109328805) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID109328805
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Namemethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C21H19FN4O3/c1-13-11-18(19(27)23-12-14-7-9-15(22)10-8-14)26-21(24-13)25-17-6-4-3-5-16(17)20(28)29-2/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyIOUNULBZJKDVIM-UHFFFAOYSA-N
XLogP3.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[4-(3-methoxypropylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109324151
methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109336865
2-(2,5-dimethylanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328764
2-(4-ethylanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328770
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100779345
methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate
CID 109281638
ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109323844
methyl 2-[[4-(dipropylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109334259
methyl 2-[[4-[(4-chlorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109306111
2-(2-ethyl-6-methylanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328772
2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328794
N-benzyl-2-(2,3-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109327266

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate (CID 109328805) is methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(C)cc(C(=O)NCc2ccc(F)cc2)n1.
What is the InChIKey of methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is IOUNULBZJKDVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-11-18(19(27)23-12-14-7-9-15(22)10-8-14)26-21(24-13)25-17-6-4-3-5-16(17)20(28)29-2/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 394.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109328805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).