ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

C26H25N7O3 — CID 89207802

IUPACethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESC=C1CN(Cc2ccc(-c3cc(-c4ncccn4)c4nc(NC(=O)OCC)[nH]c4c3)cn2)CC(=C)O1
InChIInChI=1S/C26H25N7O3/c1-4-35-26(34)32-25-30-22-11-19(10-21(23(22)31-25)24-27-8-5-9-28-24)18-6-7-20(29-12-18)15-33-13-16(2)36-17(3)14-33/h5-12H,2-4,13-15H2,1H3,(H2,30,31,32,34)
InChIKeyABPPIEKJOLOQPE-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.51
Rot. Bonds6

About ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 89207802) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID89207802
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Nameethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESC=C1CN(Cc2ccc(-c3cc(-c4ncccn4)c4nc(NC(=O)OCC)[nH]c4c3)cn2)CC(=C)O1
InChIInChI=1S/C26H25N7O3/c1-4-35-26(34)32-25-30-22-11-19(10-21(23(22)31-25)24-27-8-5-9-28-24)18-6-7-20(29-12-18)15-33-13-16(2)36-17(3)14-33/h5-12H,2-4,13-15H2,1H3,(H2,30,31,32,34)
InChIKeyABPPIEKJOLOQPE-UHFFFAOYSA-N
XLogP4.51
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 89207802) is ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is C=C1CN(Cc2ccc(-c3cc(-c4ncccn4)c4nc(NC(=O)OCC)[nH]c4c3)cn2)CC(=C)O1.
What is the InChIKey of ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ABPPIEKJOLOQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3/c1-4-35-26(34)32-25-30-22-11-19(10-21(23(22)31-25)24-27-8-5-9-28-24)18-6-7-20(29-12-18)15-33-13-16(2)36-17(3)14-33/h5-12H,2-4,13-15H2,1H3,(H2,30,31,32,34).
What are the key properties of ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 483.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[6-[(2,6-dimethylidenemorpholin-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 89207802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).