methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate

C20H17FN4O3 — CID 109336865

IUPACmethyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H17FN4O3/c1-12-11-17(25-20(22-12)23-14-9-7-13(21)8-10-14)18(26)24-16-6-4-3-5-15(16)19(27)28-2/h3-11H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeySDTLEWDIVFAXJX-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109336865) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID109336865
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Namemethyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H17FN4O3/c1-12-11-17(25-20(22-12)23-14-9-7-13(21)8-10-14)18(26)24-16-6-4-3-5-15(16)19(27)28-2/h3-11H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeySDTLEWDIVFAXJX-UHFFFAOYSA-N
XLogP3.71
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337500
N-(2-fluorophenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109336791
methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109328805
methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332675
2-(4-fluoroanilino)-N-(3-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336848
2-anilino-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334548
methyl 2-[[4-(4-fluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220818
2-(4-fluoroanilino)-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336871
2-(4-tert-butylanilino)-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336694
N-(3-acetamidophenyl)-2-(4-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336863
ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109334961
2-(4-acetylanilino)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336804

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate (CID 109336865) is methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc(C)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is SDTLEWDIVFAXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-12-11-17(25-20(22-12)23-14-9-7-13(21)8-10-14)18(26)24-16-6-4-3-5-15(16)19(27)28-2/h3-11H,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 380.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109336865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).