3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol

C21H26N4O — CID 178039165

IUPAC3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol
SMILESCCCCC(O)(CC)c1ncc(-c2ccc3nc4n(c3c2)CCC4)cn1
InChIInChI=1S/C21H26N4O/c1-3-5-10-21(26,4-2)20-22-13-16(14-23-20)15-8-9-17-18(12-15)25-11-6-7-19(25)24-17/h8-9,12-14,26H,3-7,10-11H2,1-2H3
InChIKeyDMCXXCQXNCYRFV-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.23
Rot. Bonds6

About 3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol

3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol (PubChem CID 178039165) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol.

Molecular Properties

Compound Name3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol
PubChem CID178039165
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol
SMILESCCCCC(O)(CC)c1ncc(-c2ccc3nc4n(c3c2)CCC4)cn1
InChIInChI=1S/C21H26N4O/c1-3-5-10-21(26,4-2)20-22-13-16(14-23-20)15-8-9-17-18(12-15)25-11-6-7-19(25)24-17/h8-9,12-14,26H,3-7,10-11H2,1-2H3
InChIKeyDMCXXCQXNCYRFV-UHFFFAOYSA-N
XLogP4.23
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol?
The IUPAC name of 3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol (CID 178039165) is 3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol.
What is the SMILES notation for 3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol?
The canonical SMILES for 3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol is CCCCC(O)(CC)c1ncc(-c2ccc3nc4n(c3c2)CCC4)cn1.
What is the InChIKey of 3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol?
The InChIKey is DMCXXCQXNCYRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-3-5-10-21(26,4-2)20-22-13-16(14-23-20)15-8-9-17-18(12-15)25-11-6-7-19(25)24-17/h8-9,12-14,26H,3-7,10-11H2,1-2H3.
What are the key properties of 3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol?
3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol has a molecular weight of 350.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]heptan-3-ol is sourced from PubChem (CID 178039165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).