3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C27H28Cl2N6O2 — CID 155205471

About 3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 155205471) has the molecular formula C27H28Cl2N6O2 and a molecular weight of 539.47 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• PubChem CID: 155205471
• Molecular Formula: C27H28Cl2N6O2
• Molecular Weight: 539.47 g/mol
• Exact Mass: 538.17
• IUPAC Name: 3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
• SMILES: CN(C)Cc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1C1=CCN(C)CC1
• InChI: InChI=1S/C27H28Cl2N6O2/c1-33(2)15-18-13-19(7-8-20(18)17-9-11-34(3)12-10-17)31-27-30-14-21-25(32-27)37-16-35(26(21)36)24-22(28)5-4-6-23(24)29/h4-9,13-14H,10-12,15-16H2,1-3H3,(H,30,31,32)
• InChIKey: IXJYYRCIHIRXIL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.47
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The IUPAC name of 3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 155205471) is 3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

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

The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is CN(C)Cc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1C1=CCN(C)CC1.

What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?

The InChIKey is IXJYYRCIHIRXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O2/c1-33(2)15-18-13-19(7-8-20(18)17-9-11-34(3)12-10-17)31-27-30-14-21-25(32-27)37-16-35(26(21)36)24-22(28)5-4-6-23(24)29/h4-9,13-14H,10-12,15-16H2,1-3H3,(H,30,31,32).

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

3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 539.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-7-[3-[(dimethylamino)methyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 155205471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).