Tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate

C₂₈H₃₀N₆O₂ — CID 118152039

About Tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate

Tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate (PubChem CID 118152039) has the molecular formula C₂₈H₃₀N₆O₂ and a molecular weight of 482.59 g/mol. Its IUPAC name is tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate
• PubChem CID: 118152039
• Molecular Formula: C₂₈H₃₀N₆O₂
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.24
• IUPAC Name: tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate
• SMILES: Cc1cc2c(C#N)cccc2n1-c1ncc(CN(C)C(=O)OC(C)(C)C)c(NCc2ccccc2)n1
• InChI: InChI=1S/C28H30N6O2/c1-19-14-23-21(15-29)12-9-13-24(23)34(19)26-31-17-22(18-33(5)27(35)36-28(2,3)4)25(32-26)30-16-20-10-7-6-8-11-20/h6-14,17H,16,18H2,1-5H3,(H,30,31,32)
• InChIKey: DIWCNIQQYORJAW-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of Tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate (CID 118152039) is tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate.

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

The canonical SMILES for Tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate is Cc1cc2c(C#N)cccc2n1-c1ncc(CN(C)C(=O)OC(C)(C)C)c(NCc2ccccc2)n1.

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

The InChIKey is DIWCNIQQYORJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-19-14-23-21(15-29)12-9-13-24(23)34(19)26-31-17-22(18-33(5)27(35)36-28(2,3)4)25(32-26)30-16-20-10-7-6-8-11-20/h6-14,17H,16,18H2,1-5H3,(H,30,31,32).

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

Tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate has a molecular weight of 482.59 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 118152039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118152039 — identifiers, structure, computed properties (public domain)

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