7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C29H31Cl2N7O3 — CID 138530501

About 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138530501) has the molecular formula C29H31Cl2N7O3 and a molecular weight of 596.52 g/mol. Its IUPAC name is 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• PubChem CID: 138530501
• Molecular Formula: C29H31Cl2N7O3
• Molecular Weight: 596.52 g/mol
• Exact Mass: 595.19
• IUPAC Name: 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• SMILES: CNC1CCN(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2CC(=O)N2CCC2)CC1
• InChI: InChI=1S/C29H31Cl2N7O3/c1-32-19-8-12-36(13-9-19)24-7-6-20(14-18(24)15-25(39)37-10-3-11-37)34-29-33-16-21-27(35-29)41-17-38(28(21)40)26-22(30)4-2-5-23(26)31/h2,4-7,14,16,19,32H,3,8-13,15,17H2,1H3,(H,33,34,35)
• InChIKey: SLRXSGHSDPPKNF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The IUPAC name of 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138530501) is 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

What is the SMILES notation for 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The canonical SMILES for 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is CNC1CCN(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2CC(=O)N2CCC2)CC1.

What is the InChIKey of 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The InChIKey is SLRXSGHSDPPKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N7O3/c1-32-19-8-12-36(13-9-19)24-7-6-20(14-18(24)15-25(39)37-10-3-11-37)34-29-33-16-21-27(35-29)41-17-38(28(21)40)26-22(30)4-2-5-23(26)31/h2,4-7,14,16,19,32H,3,8-13,15,17H2,1H3,(H,33,34,35).

What are the key properties of 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 596.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138530501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).