4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid

C18H15BrN4O3 — CID 10321590

IUPAC4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)ncc2Br)cc1
InChIInChI=1S/C18H15BrN4O3/c1-26-14-8-6-12(7-9-14)21-16-15(19)10-20-18(23-16)22-13-4-2-11(3-5-13)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyYMPWYIHAVYUJEK-UHFFFAOYSA-N
MW415.25 g/mol
LogP4.43
Rot. Bonds6

About 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid

4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 10321590) has the molecular formula C18H15BrN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
PubChem CID10321590
Molecular FormulaC18H15BrN4O3
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
SMILESCOc1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)ncc2Br)cc1
InChIInChI=1S/C18H15BrN4O3/c1-26-14-8-6-12(7-9-14)21-16-15(19)10-20-18(23-16)22-13-4-2-11(3-5-13)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyYMPWYIHAVYUJEK-UHFFFAOYSA-N
XLogP4.43
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid (CID 10321590) is 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid is COc1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)ncc2Br)cc1.
What is the InChIKey of 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is YMPWYIHAVYUJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3/c1-26-14-8-6-12(7-9-14)21-16-15(19)10-20-18(23-16)22-13-4-2-11(3-5-13)17(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid?
4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 415.25 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 10321590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).