4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid

C18H15ClN4O3 — CID 70702154

IUPAC4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2nccc(Nc3ccccc3Cl)n2)ccc1C(=O)O
InChIInChI=1S/C18H15ClN4O3/c1-26-15-10-11(6-7-12(15)17(24)25)21-18-20-9-8-16(23-18)22-14-5-3-2-4-13(14)19/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyXWKGGYUMIFVAAX-UHFFFAOYSA-N
MW370.80 g/mol
LogP4.32
Rot. Bonds6

About 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid

4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid (PubChem CID 70702154) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid
PubChem CID70702154
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2nccc(Nc3ccccc3Cl)n2)ccc1C(=O)O
InChIInChI=1S/C18H15ClN4O3/c1-26-15-10-11(6-7-12(15)17(24)25)21-18-20-9-8-16(23-18)22-14-5-3-2-4-13(14)19/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyXWKGGYUMIFVAAX-UHFFFAOYSA-N
XLogP4.32
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid (CID 70702154) is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid is COc1cc(Nc2nccc(Nc3ccccc3Cl)n2)ccc1C(=O)O.
What is the InChIKey of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid?
The InChIKey is XWKGGYUMIFVAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-26-15-10-11(6-7-12(15)17(24)25)21-18-20-9-8-16(23-18)22-14-5-3-2-4-13(14)19/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid?
4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid has a molecular weight of 370.80 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 70702154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).