tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate

C17H20IN5O3 — CID 163249895

About tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate

tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate (PubChem CID 163249895) has the molecular formula C17H20IN5O3 and a molecular weight of 469.28 g/mol. Its IUPAC name is tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate
• PubChem CID: 163249895
• Molecular Formula: C17H20IN5O3
• Molecular Weight: 469.28 g/mol
• Exact Mass: 469.06
• IUPAC Name: tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1nccc(-c2[nH]c3c(c2I)C(=O)NCC3)n1
• InChI: InChI=1S/C17H20IN5O3/c1-17(2,3)26-16(25)23(4)15-20-8-6-10(22-15)13-12(18)11-9(21-13)5-7-19-14(11)24/h6,8,21H,5,7H2,1-4H3,(H,19,24)
• InChIKey: SWYWLRDEYIXXJF-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.28
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate (CID 163249895) is tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1nccc(-c2[nH]c3c(c2I)C(=O)NCC3)n1.

What is the InChIKey of tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate?

The InChIKey is SWYWLRDEYIXXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN5O3/c1-17(2,3)26-16(25)23(4)15-20-8-6-10(22-15)13-12(18)11-9(21-13)5-7-19-14(11)24/h6,8,21H,5,7H2,1-4H3,(H,19,24).

What are the key properties of tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate?

tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate has a molecular weight of 469.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 163249895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).