4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline

C16H22N4 — CID 103281455

IUPAC4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline
SMILESNc1ccc(C2CCN=C3NC4CCCCC4N32)cc1
InChIInChI=1S/C16H22N4/c17-12-7-5-11(6-8-12)14-9-10-18-16-19-13-3-1-2-4-15(13)20(14)16/h5-8,13-15H,1-4,9-10,17H2,(H,18,19)
InChIKeyMPSZHVOTNAXUHY-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.29
Rot. Bonds1

About 4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline

4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline (PubChem CID 103281455) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline.

Molecular Properties

Compound Name4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline
PubChem CID103281455
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline
SMILESNc1ccc(C2CCN=C3NC4CCCCC4N32)cc1
InChIInChI=1S/C16H22N4/c17-12-7-5-11(6-8-12)14-9-10-18-16-19-13-3-1-2-4-15(13)20(14)16/h5-8,13-15H,1-4,9-10,17H2,(H,18,19)
InChIKeyMPSZHVOTNAXUHY-UHFFFAOYSA-N
XLogP2.29
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline?
The IUPAC name of 4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline (CID 103281455) is 4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline.
What is the SMILES notation for 4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline?
The canonical SMILES for 4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline is Nc1ccc(C2CCN=C3NC4CCCCC4N32)cc1.
What is the InChIKey of 4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline?
The InChIKey is MPSZHVOTNAXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c17-12-7-5-11(6-8-12)14-9-10-18-16-19-13-3-1-2-4-15(13)20(14)16/h5-8,13-15H,1-4,9-10,17H2,(H,18,19).
What are the key properties of 4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline?
4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline has a molecular weight of 270.38 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5a,6,7,8,9,9a,10-decahydropyrimido[1,2-a]benzimidazol-4-yl)aniline is sourced from PubChem (CID 103281455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).