5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

C24H40N10O — CID 23541451

IUPAC5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1
InChIInChI=1S/C24H40N10O/c1-5-33(6-2)15-9-13-25-21-30-22(26-14-10-16-34(7-3)8-4)32-23(31-21)27-18-11-12-19-20(17-18)29-24(35)28-19/h11-12,17H,5-10,13-16H2,1-4H3,(H2,28,29,35)(H3,25,26,27,30,31,32)
InChIKeyXTLKMHKGUGFRPU-UHFFFAOYSA-N
MW484.65 g/mol
LogP3.07
Rot. Bonds16

About 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 23541451) has the molecular formula C24H40N10O and a molecular weight of 484.65 g/mol. Its IUPAC name is 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID23541451
Molecular FormulaC24H40N10O
Molecular Weight484.65 g/mol
Exact Mass484.34
IUPAC Name5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1
InChIInChI=1S/C24H40N10O/c1-5-33(6-2)15-9-13-25-21-30-22(26-14-10-16-34(7-3)8-4)32-23(31-21)27-18-11-12-19-20(17-18)29-24(35)28-19/h11-12,17H,5-10,13-16H2,1-4H3,(H2,28,29,35)(H3,25,26,27,30,31,32)
InChIKeyXTLKMHKGUGFRPU-UHFFFAOYSA-N
XLogP3.07
TPSA129.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (CID 23541451) is 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1.
What is the InChIKey of 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XTLKMHKGUGFRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N10O/c1-5-33(6-2)15-9-13-25-21-30-22(26-14-10-16-34(7-3)8-4)32-23(31-21)27-18-11-12-19-20(17-18)29-24(35)28-19/h11-12,17H,5-10,13-16H2,1-4H3,(H2,28,29,35)(H3,25,26,27,30,31,32).
What are the key properties of 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 484.65 g/mol, XLogP of 3.07, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 23541451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).