Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate

C₂₉H₃₄N₆O₃ — CID 118152034

About Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate

Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate (PubChem CID 118152034) has the molecular formula C₂₉H₃₄N₆O₃ and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate
• PubChem CID: 118152034
• Molecular Formula: C₂₉H₃₄N₆O₃
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate
• SMILES: Cc1c(CN(C)C(=O)OC(C)(C)C)nc(-n2c(C)cc3c(C(N)=O)cccc32)nc1NCc1ccccc1
• InChI: InChI=1S/C29H34N6O3/c1-18-15-22-21(25(30)36)13-10-14-24(22)35(18)27-32-23(17-34(6)28(37)38-29(3,4)5)19(2)26(33-27)31-16-20-11-8-7-9-12-20/h7-15H,16-17H2,1-6H3,(H2,30,36)(H,31,32,33)
• InChIKey: QAEWYBNDBSVBAU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate (CID 118152034) is tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate is Cc1c(CN(C)C(=O)OC(C)(C)C)nc(-n2c(C)cc3c(C(N)=O)cccc32)nc1NCc1ccccc1.

What is the InChIKey of Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate?

The InChIKey is QAEWYBNDBSVBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-18-15-22-21(25(30)36)13-10-14-24(22)35(18)27-32-23(17-34(6)28(37)38-29(3,4)5)19(2)26(33-27)31-16-20-11-8-7-9-12-20/h7-15H,16-17H2,1-6H3,(H2,30,36)(H,31,32,33).

What are the key properties of Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate?

Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 514.63 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 118152034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118152034 — identifiers, structure, computed properties (public domain)

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