methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate

C21H19FN4O3 — CID 109369929

IUPACmethyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)NCc3ccc(F)cc3)nc(C)n2)c1
InChIInChI=1S/C21H19FN4O3/c1-13-24-18(20(27)23-12-14-6-8-16(22)9-7-14)11-19(25-13)26-17-5-3-4-15(10-17)21(28)29-2/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyRWJJLMSYKLCASP-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.38
Rot. Bonds6

About methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate

methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 109369929) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID109369929
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Namemethyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)NCc3ccc(F)cc3)nc(C)n2)c1
InChIInChI=1S/C21H19FN4O3/c1-13-24-18(20(27)23-12-14-6-8-16(22)9-7-14)11-19(25-13)26-17-5-3-4-15(10-17)21(28)29-2/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyRWJJLMSYKLCASP-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 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

6-(3-cyanoanilino)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369939
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109368691
6-(3-methoxyanilino)-2-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109369092
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 109365289
N-[(4-chlorophenyl)methyl]-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370177
2-methyl-6-(3-methylanilino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109369063
6-(4-tert-butylanilino)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369902
N-[(4-fluorophenyl)methyl]-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808510
methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109257227
6-(2,3-dimethylanilino)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369893
N-[(4-chlorophenyl)methyl]-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109370162
methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112850075

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate (CID 109369929) is methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)NCc3ccc(F)cc3)nc(C)n2)c1.
What is the InChIKey of methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is RWJJLMSYKLCASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-24-18(20(27)23-12-14-6-8-16(22)9-7-14)11-19(25-13)26-17-5-3-4-15(10-17)21(28)29-2/h3-11H,12H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-[(4-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 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109369929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).