5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C24H27ClN6O3 — CID 66659874

About 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659874) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• PubChem CID: 66659874
• Molecular Formula: C24H27ClN6O3
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.18
• IUPAC Name: 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• SMILES: CCN(CC)CCOc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1Cl
• InChI: InChI=1S/C24H27ClN6O3/c1-4-31(5-2)10-11-33-20-8-6-16(12-18(20)25)28-23-26-14-15(3)22(30-23)27-17-7-9-21-19(13-17)29-24(32)34-21/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,29,32)(H2,26,27,28,30)
• InChIKey: KNHRLKSTZITIQJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 108.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659874) is 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is CCN(CC)CCOc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1Cl.

What is the InChIKey of 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The InChIKey is KNHRLKSTZITIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-4-31(5-2)10-11-33-20-8-6-16(12-18(20)25)28-23-26-14-15(3)22(30-23)27-17-7-9-21-19(13-17)29-24(32)34-21/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,29,32)(H2,26,27,28,30).

What are the key properties of 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 482.97 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[3-chloro-4-[2-(diethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).