methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C19H14F2N4O3 — CID 109318359

IUPACmethyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(C(=O)Nc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C19H14F2N4O3/c1-28-18(27)11-5-7-12(8-6-11)23-19-22-10-9-15(24-19)17(26)25-16-13(20)3-2-4-14(16)21/h2-10H,1H3,(H,25,26)(H,22,23,24)
InChIKeyBEGUWAWYKLIPSF-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.54
Rot. Bonds5

About methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109318359) has the molecular formula C19H14F2N4O3 and a molecular weight of 384.34 g/mol. Its IUPAC name is methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109318359
Molecular FormulaC19H14F2N4O3
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Namemethyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nccc(C(=O)Nc3c(F)cccc3F)n2)cc1
InChIInChI=1S/C19H14F2N4O3/c1-28-18(27)11-5-7-12(8-6-11)23-19-22-10-9-15(24-19)17(26)25-16-13(20)3-2-4-14(16)21/h2-10H,1H3,(H,25,26)(H,22,23,24)
InChIKeyBEGUWAWYKLIPSF-UHFFFAOYSA-N
XLogP3.54
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

2-(4-acetylanilino)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109318222
N-(2,6-difluorophenyl)-2-(4-ethylanilino)pyrimidine-4-carboxamide
CID 109315717
methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109305468
methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109315289
2-(2,6-dichloroanilino)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109318750
methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318361
methyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297032
methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109315951
N-(2,6-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109318573
2-(4-acetylanilino)-N-(2,6-diethylphenyl)pyrimidine-4-carboxamide
CID 109316275
methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297417
N-(2,6-difluorophenyl)-2-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109317819

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109318359) is methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nccc(C(=O)Nc3c(F)cccc3F)n2)cc1.
What is the InChIKey of methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is BEGUWAWYKLIPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O3/c1-28-18(27)11-5-7-12(8-6-11)23-19-22-10-9-15(24-19)17(26)25-16-13(20)3-2-4-14(16)21/h2-10H,1H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 384.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109318359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).