tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate

C33H37N3O5 — CID 59463762

IUPACtert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CCn1ccc(=O)[nH]c1=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37N3O5/c1-32(2,3)41-31(39)34-23-25(19-21-36-22-20-29(37)35-30(36)38)24-40-33(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,20,22,25H,19,21,23-24H2,1-3H3,(H,34,39)(H,35,37,38)
InChIKeyUNRDJBXHCFCKSJ-UHFFFAOYSA-N
MW555.67 g/mol
LogP5.08
Rot. Bonds11

About tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate

tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate (PubChem CID 59463762) has the molecular formula C33H37N3O5 and a molecular weight of 555.67 g/mol. Its IUPAC name is tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate
PubChem CID59463762
Molecular FormulaC33H37N3O5
Molecular Weight555.67 g/mol
Exact Mass555.27
IUPAC Nametert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CCn1ccc(=O)[nH]c1=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37N3O5/c1-32(2,3)41-31(39)34-23-25(19-21-36-22-20-29(37)35-30(36)38)24-40-33(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,20,22,25H,19,21,23-24H2,1-3H3,(H,34,39)(H,35,37,38)
InChIKeyUNRDJBXHCFCKSJ-UHFFFAOYSA-N
XLogP5.08
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate (CID 59463762) is tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate is CC(C)(C)OC(=O)NCC(CCn1ccc(=O)[nH]c1=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate?
The InChIKey is UNRDJBXHCFCKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-32(2,3)41-31(39)34-23-25(19-21-36-22-20-29(37)35-30(36)38)24-40-33(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,20,22,25H,19,21,23-24H2,1-3H3,(H,34,39)(H,35,37,38).
What are the key properties of tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate?
tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate has a molecular weight of 555.67 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate is sourced from PubChem (CID 59463762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).