methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate

C24H17FN4O3 — CID 53143698

IUPACmethyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccc(F)cc3)nc2-c2ccncc2)c1
InChIInChI=1S/C24H17FN4O3/c1-32-24(31)17-3-2-4-19(13-17)28-23(30)20-14-27-22(16-5-7-18(25)8-6-16)29-21(20)15-9-11-26-12-10-15/h2-14H,1H3,(H,28,30)
InChIKeyRGAOMRLOSKFOEE-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.38
Rot. Bonds5

About methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate

methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate (PubChem CID 53143698) has the molecular formula C24H17FN4O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate
PubChem CID53143698
Molecular FormulaC24H17FN4O3
Molecular Weight428.42 g/mol
Exact Mass428.13
IUPAC Namemethyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccc(F)cc3)nc2-c2ccncc2)c1
InChIInChI=1S/C24H17FN4O3/c1-32-24(31)17-3-2-4-19(13-17)28-23(30)20-14-27-22(16-5-7-18(25)8-6-16)29-21(20)15-9-11-26-12-10-15/h2-14H,1H3,(H,28,30)
InChIKeyRGAOMRLOSKFOEE-UHFFFAOYSA-N
XLogP4.38
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate (CID 53143698) is methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnc(-c3ccc(F)cc3)nc2-c2ccncc2)c1.
What is the InChIKey of methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is RGAOMRLOSKFOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3/c1-32-24(31)17-3-2-4-19(13-17)28-23(30)20-14-27-22(16-5-7-18(25)8-6-16)29-21(20)15-9-11-26-12-10-15/h2-14H,1H3,(H,28,30).
What are the key properties of methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate?
methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 428.42 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-fluorophenyl)-4-pyridin-4-ylpyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 53143698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).