3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C29H29Cl2N7O2 — CID 138531048

About 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138531048) has the molecular formula C29H29Cl2N7O2 and a molecular weight of 578.50 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• PubChem CID: 138531048
• Molecular Formula: C29H29Cl2N7O2
• Molecular Weight: 578.50 g/mol
• Exact Mass: 577.18
• IUPAC Name: 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• SMILES: CN(C)C1CCN(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2-n2cccc2)CC1
• InChI: InChI=1S/C29H29Cl2N7O2/c1-35(2)20-10-14-37(15-11-20)24-9-8-19(16-25(24)36-12-3-4-13-36)33-29-32-17-21-27(34-29)40-18-38(28(21)39)26-22(30)6-5-7-23(26)31/h3-9,12-13,16-17,20H,10-11,14-15,18H2,1-2H3,(H,32,33,34)
• InChIKey: FTBKUKFRBNHJGZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 78.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
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 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138531048) is 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

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

The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is CN(C)C1CCN(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2-n2cccc2)CC1.

What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The InChIKey is FTBKUKFRBNHJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N7O2/c1-35(2)20-10-14-37(15-11-20)24-9-8-19(16-25(24)36-12-3-4-13-36)33-29-32-17-21-27(34-29)40-18-38(28(21)39)26-22(30)6-5-7-23(26)31/h3-9,12-13,16-17,20H,10-11,14-15,18H2,1-2H3,(H,32,33,34).

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

3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 578.50 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138531048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).