tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate

C25H33N7O4 — CID 21189921

IUPACtert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(c2cc(N3CCOCC3)nc(-n3cnc4ccccc43)n2)CCO1
InChIInChI=1S/C25H33N7O4/c1-25(2,3)36-24(33)26-15-18-16-31(10-13-35-18)22-14-21(30-8-11-34-12-9-30)28-23(29-22)32-17-27-19-6-4-5-7-20(19)32/h4-7,14,17-18H,8-13,15-16H2,1-3H3,(H,26,33)
InChIKeyCOHGJXXCXYOSMS-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.38
Rot. Bonds5

About tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate

tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate (PubChem CID 21189921) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate
PubChem CID21189921
Molecular FormulaC25H33N7O4
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Nametert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(c2cc(N3CCOCC3)nc(-n3cnc4ccccc43)n2)CCO1
InChIInChI=1S/C25H33N7O4/c1-25(2,3)36-24(33)26-15-18-16-31(10-13-35-18)22-14-21(30-8-11-34-12-9-30)28-23(29-22)32-17-27-19-6-4-5-7-20(19)32/h4-7,14,17-18H,8-13,15-16H2,1-3H3,(H,26,33)
InChIKeyCOHGJXXCXYOSMS-UHFFFAOYSA-N
XLogP2.38
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate (CID 21189921) is tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CN(c2cc(N3CCOCC3)nc(-n3cnc4ccccc43)n2)CCO1.
What is the InChIKey of tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate?
The InChIKey is COHGJXXCXYOSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4/c1-25(2,3)36-24(33)26-15-18-16-31(10-13-35-18)22-14-21(30-8-11-34-12-9-30)28-23(29-22)32-17-27-19-6-4-5-7-20(19)32/h4-7,14,17-18H,8-13,15-16H2,1-3H3,(H,26,33).
What are the key properties of tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate?
tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate has a molecular weight of 495.58 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-(benzimidazol-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 21189921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).