5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid

C24H22ClFN4O5 — CID 159816073

About 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid

5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid (PubChem CID 159816073) has the molecular formula C24H22ClFN4O5 and a molecular weight of 500.91 g/mol. Its IUPAC name is 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
• PubChem CID: 159816073
• Molecular Formula: C24H22ClFN4O5
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.13
• IUPAC Name: 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1cc(Nc2ncc(C(=O)Nc3c(F)cccc3Cl)c(CCC3CCCO3)n2)ccc1O
• InChI: InChI=1S/C24H22ClFN4O5/c25-17-4-1-5-18(26)21(17)30-22(32)16-12-27-24(29-19(16)8-7-14-3-2-10-35-14)28-13-6-9-20(31)15(11-13)23(33)34/h1,4-6,9,11-12,14,31H,2-3,7-8,10H2,(H,30,32)(H,33,34)(H,27,28,29)
• InChIKey: NLQGGAMKXPDDHZ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 133.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid (CID 159816073) is 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid is O=C(O)c1cc(Nc2ncc(C(=O)Nc3c(F)cccc3Cl)c(CCC3CCCO3)n2)ccc1O.

What is the InChIKey of 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid?

The InChIKey is NLQGGAMKXPDDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O5/c25-17-4-1-5-18(26)21(17)30-22(32)16-12-27-24(29-19(16)8-7-14-3-2-10-35-14)28-13-6-9-20(31)15(11-13)23(33)34/h1,4-6,9,11-12,14,31H,2-3,7-8,10H2,(H,30,32)(H,33,34)(H,27,28,29).

What are the key properties of 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid?

5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 500.91 g/mol, XLogP of 4.78, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 159816073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).