tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid

C29H31N5O6 — CID 70148240

About tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid

tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid (PubChem CID 70148240) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid
• PubChem CID: 70148240
• Molecular Formula: C29H31N5O6
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.23
• IUPAC Name: tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid
• SMILES: COc1ccc(CNC(=O)c2ccc3c(c2)c(=O)n(Cc2ccc(N(C(=O)O)C(C)(C)C)nc2)c(=O)n3C)cc1
• InChI: InChI=1S/C29H31N5O6/c1-29(2,3)34(28(38)39)24-13-8-19(16-30-24)17-33-26(36)22-14-20(9-12-23(22)32(4)27(33)37)25(35)31-15-18-6-10-21(40-5)11-7-18/h6-14,16H,15,17H2,1-5H3,(H,31,35)(H,38,39)
• InChIKey: BESZIZQPTXMQAK-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 135.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid?

The IUPAC name of tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid (CID 70148240) is tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid.

What is the SMILES notation for tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid?

The canonical SMILES for tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid is COc1ccc(CNC(=O)c2ccc3c(c2)c(=O)n(Cc2ccc(N(C(=O)O)C(C)(C)C)nc2)c(=O)n3C)cc1.

What is the InChIKey of tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid?

The InChIKey is BESZIZQPTXMQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-29(2,3)34(28(38)39)24-13-8-19(16-30-24)17-33-26(36)22-14-20(9-12-23(22)32(4)27(33)37)25(35)31-15-18-6-10-21(40-5)11-7-18/h6-14,16H,15,17H2,1-5H3,(H,31,35)(H,38,39).

What are the key properties of tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid?

tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid has a molecular weight of 545.60 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 70148240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).