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

C21H19FN4O3 — CID 109369728

IUPACmethyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)NCc2ccccc2F)nc(C)n1
InChIInChI=1S/C21H19FN4O3/c1-13-24-18(20(27)23-12-14-7-3-5-9-16(14)22)11-19(25-13)26-17-10-6-4-8-15(17)21(28)29-2/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyXZTSXQXXMVHXNR-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.38
Rot. Bonds6

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

methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 109369728) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID109369728
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Namemethyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)NCc2ccccc2F)nc(C)n1
InChIInChI=1S/C21H19FN4O3/c1-13-24-18(20(27)23-12-14-7-3-5-9-16(14)22)11-19(25-13)26-17-10-6-4-8-15(17)21(28)29-2/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyXZTSXQXXMVHXNR-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-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

6-(2-ethylanilino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369694
6-(2-chloroanilino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369705
methyl 2-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366288
6-(tert-butylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369670
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109189433
ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109360363
N-[(2-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109369650
methyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109346993
6-(2-methoxy-5-methylanilino)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109368680
methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 112848094
6-(2-ethoxyanilino)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109368678
N-benzyl-6-[(2-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109368366

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate (CID 109369728) is methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C(=O)NCc2ccccc2F)nc(C)n1.
What is the InChIKey of methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is XZTSXQXXMVHXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-24-18(20(27)23-12-14-7-3-5-9-16(14)22)11-19(25-13)26-17-10-6-4-8-15(17)21(28)29-2/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-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-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109369728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).