tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate

C24H24N6O4 — CID 126737492

IUPACtert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C24H24N6O4/c1-24(2,3)34-23(33)27-17-5-4-6-18(10-17)30-20-8-7-15(13-31)9-19(20)28-22(30)29-21(32)16-11-25-14-26-12-16/h4-12,14,31H,13H2,1-3H3,(H,27,33)(H,28,29,32)
InChIKeyLRACCYJBVAPOLD-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate

tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate (PubChem CID 126737492) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate
PubChem CID126737492
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Nametert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C24H24N6O4/c1-24(2,3)34-23(33)27-17-5-4-6-18(10-17)30-20-8-7-15(13-31)9-19(20)28-22(30)29-21(32)16-11-25-14-26-12-16/h4-12,14,31H,13H2,1-3H3,(H,27,33)(H,28,29,32)
InChIKeyLRACCYJBVAPOLD-UHFFFAOYSA-N
XLogP3.91
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate (CID 126737492) is tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3cncnc3)nc3cc(CO)ccc32)c1.
What is the InChIKey of tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate?
The InChIKey is LRACCYJBVAPOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-24(2,3)34-23(33)27-17-5-4-6-18(10-17)30-20-8-7-15(13-31)9-19(20)28-22(30)29-21(32)16-11-25-14-26-12-16/h4-12,14,31H,13H2,1-3H3,(H,27,33)(H,28,29,32).
What are the key properties of tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate?
tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate has a molecular weight of 460.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-(hydroxymethyl)-2-(pyrimidine-5-carbonylamino)benzimidazol-1-yl]phenyl]carbamate is sourced from PubChem (CID 126737492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).