1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one

C28H36ClN5O3 — CID 167660493

About 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one

1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one (PubChem CID 167660493) has the molecular formula C28H36ClN5O3 and a molecular weight of 526.08 g/mol. Its IUPAC name is 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one.

Molecular Properties

• Compound Name: 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one
• PubChem CID: 167660493
• Molecular Formula: C28H36ClN5O3
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.25
• IUPAC Name: 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one
• SMILES: CCCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3nc(N4CCCC(CC)C4)ncc3Cl)ccc21
• InChI: InChI=1S/C28H36ClN5O3/c1-4-7-13-34-24-11-10-21(14-20(24)15-25(27(34)36)37-18-22(35)6-3)31-26-23(29)16-30-28(32-26)33-12-8-9-19(5-2)17-33/h10-11,14-16,19H,4-9,12-13,17-18H2,1-3H3,(H,30,31,32)
• InChIKey: VPFRNNBZKAXLAB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one?

The IUPAC name of 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one (CID 167660493) is 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one.

What is the SMILES notation for 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one?

The canonical SMILES for 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one is CCCCn1c(=O)c(OCC(=O)CC)cc2cc(Nc3nc(N4CCCC(CC)C4)ncc3Cl)ccc21.

What is the InChIKey of 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one?

The InChIKey is VPFRNNBZKAXLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O3/c1-4-7-13-34-24-11-10-21(14-20(24)15-25(27(34)36)37-18-22(35)6-3)31-26-23(29)16-30-28(32-26)33-12-8-9-19(5-2)17-33/h10-11,14-16,19H,4-9,12-13,17-18H2,1-3H3,(H,30,31,32).

What are the key properties of 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one?

1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one has a molecular weight of 526.08 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one is sourced from PubChem (CID 167660493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).