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

C20H17FN4O3 — CID 109305468

IUPACmethyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(C(=O)NCc3ccccc3F)n2)cc1
InChIInChI=1S/C20H17FN4O3/c1-28-19(27)13-6-8-15(9-7-13)24-20-22-11-10-17(25-20)18(26)23-12-14-4-2-3-5-16(14)21/h2-11H,12H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyQFTNMLLNGVYMEW-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.08
Rot. Bonds6

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

methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109305468) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109305468
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Namemethyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(C(=O)NCc3ccccc3F)n2)cc1
InChIInChI=1S/C20H17FN4O3/c1-28-19(27)13-6-8-15(9-7-13)24-20-22-11-10-17(25-20)18(26)23-12-14-4-2-3-5-16(14)21/h2-11H,12H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyQFTNMLLNGVYMEW-UHFFFAOYSA-N
XLogP3.08
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(3,4-dimethoxyanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305458
methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318359
2-(3-chloro-4-fluoroanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305444
methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297032
2-(4-ethylanilino)-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308320
methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304143
2-(4-methoxyanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306303
2-(4-methoxyanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304126
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109305341
N-[(2-fluorophenyl)methyl]-4-(4-methoxyanilino)pyridine-2-carboxamide
CID 109211205
N-[(2-fluorophenyl)methyl]-2-[2-(4-methoxyphenoxy)ethylamino]pyrimidine-4-carboxamide
CID 109305399

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109305468) is methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(C(=O)NCc3ccccc3F)n2)cc1.
What is the InChIKey of methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is QFTNMLLNGVYMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-28-19(27)13-6-8-15(9-7-13)24-20-22-11-10-17(25-20)18(26)23-12-14-4-2-3-5-16(14)21/h2-11H,12H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 380.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109305468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).