3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol

C21H26N6O2 — CID 135173221

IUPAC3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(c2ncc(-c3ccc4nc5n(c4c3)CCOC5)cn2)CC1
InChIInChI=1S/C21H26N6O2/c28-10-1-4-25-5-7-26(8-6-25)21-22-13-17(14-23-21)16-2-3-18-19(12-16)27-9-11-29-15-20(27)24-18/h2-3,12-14,28H,1,4-11,15H2
InChIKeyNUVVAZHEHOKDDQ-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.53
Rot. Bonds5

About 3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol

3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol (PubChem CID 135173221) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol
PubChem CID135173221
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(c2ncc(-c3ccc4nc5n(c4c3)CCOC5)cn2)CC1
InChIInChI=1S/C21H26N6O2/c28-10-1-4-25-5-7-26(8-6-25)21-22-13-17(14-23-21)16-2-3-18-19(12-16)27-9-11-29-15-20(27)24-18/h2-3,12-14,28H,1,4-11,15H2
InChIKeyNUVVAZHEHOKDDQ-UHFFFAOYSA-N
XLogP1.53
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol (CID 135173221) is 3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol is OCCCN1CCN(c2ncc(-c3ccc4nc5n(c4c3)CCOC5)cn2)CC1.
What is the InChIKey of 3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol?
The InChIKey is NUVVAZHEHOKDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c28-10-1-4-25-5-7-26(8-6-25)21-22-13-17(14-23-21)16-2-3-18-19(12-16)27-9-11-29-15-20(27)24-18/h2-3,12-14,28H,1,4-11,15H2.
What are the key properties of 3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol?
3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol has a molecular weight of 394.48 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 135173221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).