tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate

C52H62N6O4 — CID 157204723

IUPACtert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(c2nccc(-c3ccc4ccccc4c3)n2)CC1.CC(C)(C)OC(=O)NCC1CCC(c2nccc(-c3ccc4ccccc4c3)n2)CC1
InChIInChI=1S/2C26H31N3O2/c2*1-26(2,3)31-25(30)28-17-18-8-10-20(11-9-18)24-27-15-14-23(29-24)22-13-12-19-6-4-5-7-21(19)16-22/h2*4-7,12-16,18,20H,8-11,17H2,1-3H3,(H,28,30)
InChIKeyARFIOBAFGSXELD-UHFFFAOYSA-N
MW835.11 g/mol
LogP12.19
Rot. Bonds8

About tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate

tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate (PubChem CID 157204723) has the molecular formula C52H62N6O4 and a molecular weight of 835.11 g/mol. Its IUPAC name is tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate
PubChem CID157204723
Molecular FormulaC52H62N6O4
Molecular Weight835.11 g/mol
Exact Mass834.48
IUPAC Nametert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(c2nccc(-c3ccc4ccccc4c3)n2)CC1.CC(C)(C)OC(=O)NCC1CCC(c2nccc(-c3ccc4ccccc4c3)n2)CC1
InChIInChI=1S/2C26H31N3O2/c2*1-26(2,3)31-25(30)28-17-18-8-10-20(11-9-18)24-27-15-14-23(29-24)22-13-12-19-6-4-5-7-21(19)16-22/h2*4-7,12-16,18,20H,8-11,17H2,1-3H3,(H,28,30)
InChIKeyARFIOBAFGSXELD-UHFFFAOYSA-N
XLogP12.19
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.11
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate (CID 157204723) is tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(c2nccc(-c3ccc4ccccc4c3)n2)CC1.CC(C)(C)OC(=O)NCC1CCC(c2nccc(-c3ccc4ccccc4c3)n2)CC1.
What is the InChIKey of tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate?
The InChIKey is ARFIOBAFGSXELD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31N3O2/c2*1-26(2,3)31-25(30)28-17-18-8-10-20(11-9-18)24-27-15-14-23(29-24)22-13-12-19-6-4-5-7-21(19)16-22/h2*4-7,12-16,18,20H,8-11,17H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate has a molecular weight of 835.11 g/mol, XLogP of 12.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 157204723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).