4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one

C34H33N5O6 — CID 171520355

About 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one

4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one (PubChem CID 171520355) has the molecular formula C34H33N5O6 and a molecular weight of 607.67 g/mol. Its IUPAC name is 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one.

Molecular Properties

• Compound Name: 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one
• PubChem CID: 171520355
• Molecular Formula: C34H33N5O6
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.24
• IUPAC Name: 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one
• SMILES: COc1cc(OC)c(Cn2oc3cccc(NC(C)c4cc(C)cn5c(=O)c(C)c(-c6cccnc6)nc45)c3c2=O)c(OC)c1
• InChI: InChI=1S/C34H33N5O6/c1-19-13-24(32-37-31(22-9-8-12-35-16-22)20(2)33(40)38(32)17-19)21(3)36-26-10-7-11-27-30(26)34(41)39(45-27)18-25-28(43-5)14-23(42-4)15-29(25)44-6/h7-17,21,36H,18H2,1-6H3
• InChIKey: CXEWOJBGNKRYJR-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 122.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one?

The IUPAC name of 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one (CID 171520355) is 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one.

What is the SMILES notation for 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one?

The canonical SMILES for 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one is COc1cc(OC)c(Cn2oc3cccc(NC(C)c4cc(C)cn5c(=O)c(C)c(-c6cccnc6)nc45)c3c2=O)c(OC)c1.

What is the InChIKey of 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one?

The InChIKey is CXEWOJBGNKRYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O6/c1-19-13-24(32-37-31(22-9-8-12-35-16-22)20(2)33(40)38(32)17-19)21(3)36-26-10-7-11-27-30(26)34(41)39(45-27)18-25-28(43-5)14-23(42-4)15-29(25)44-6/h7-17,21,36H,18H2,1-6H3.

What are the key properties of 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one?

4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one has a molecular weight of 607.67 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 171520355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).