4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

C20H22N8O — CID 91065587

IUPAC4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESC1=CC(CNc2nc(-c3ccc4nc[nH]c4c3)nc(N3CCOCC3)n2)N=CC1
InChIInChI=1S/C20H22N8O/c1-2-6-21-15(3-1)12-22-19-25-18(14-4-5-16-17(11-14)24-13-23-16)26-20(27-19)28-7-9-29-10-8-28/h1,3-6,11,13,15H,2,7-10,12H2,(H,23,24)(H,22,25,26,27)
InChIKeyCZDVOPBREHZGIV-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.06
Rot. Bonds5

About 4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 91065587) has the molecular formula C20H22N8O and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID91065587
Molecular FormulaC20H22N8O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESC1=CC(CNc2nc(-c3ccc4nc[nH]c4c3)nc(N3CCOCC3)n2)N=CC1
InChIInChI=1S/C20H22N8O/c1-2-6-21-15(3-1)12-22-19-25-18(14-4-5-16-17(11-14)24-13-23-16)26-20(27-19)28-7-9-29-10-8-28/h1,3-6,11,13,15H,2,7-10,12H2,(H,23,24)(H,22,25,26,27)
InChIKeyCZDVOPBREHZGIV-UHFFFAOYSA-N
XLogP2.06
TPSA104.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 91065587) is 4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine is C1=CC(CNc2nc(-c3ccc4nc[nH]c4c3)nc(N3CCOCC3)n2)N=CC1.
What is the InChIKey of 4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is CZDVOPBREHZGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O/c1-2-6-21-15(3-1)12-22-19-25-18(14-4-5-16-17(11-14)24-13-23-16)26-20(27-19)28-7-9-29-10-8-28/h1,3-6,11,13,15H,2,7-10,12H2,(H,23,24)(H,22,25,26,27).
What are the key properties of 4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 390.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yl)-N-(2,5-dihydropyridin-2-ylmethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 91065587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).