5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

C20H19N9O2 — CID 123867027

IUPAC5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1
InChIInChI=1S/C20H19N9O2/c1-2-21-17-27-18(22-11-3-5-13-10(7-11)8-16(30)24-13)29-19(28-17)23-12-4-6-14-15(9-12)26-20(31)25-14/h3-7,9H,2,8H2,1H3,(H,24,30)(H2,25,26,31)(H3,21,22,23,27,28,29)
InChIKeyMHUNJQZLIFNXMU-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.45
Rot. Bonds6

About 5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 123867027) has the molecular formula C20H19N9O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID123867027
Molecular FormulaC20H19N9O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1
InChIInChI=1S/C20H19N9O2/c1-2-21-17-27-18(22-11-3-5-13-10(7-11)8-16(30)24-13)29-19(28-17)23-12-4-6-14-15(9-12)26-20(31)25-14/h3-7,9H,2,8H2,1H3,(H,24,30)(H2,25,26,31)(H3,21,22,23,27,28,29)
InChIKeyMHUNJQZLIFNXMU-UHFFFAOYSA-N
XLogP2.45
TPSA152.51 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (CID 123867027) is 5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is CCNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1.
What is the InChIKey of 5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is MHUNJQZLIFNXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O2/c1-2-21-17-27-18(22-11-3-5-13-10(7-11)8-16(30)24-13)29-19(28-17)23-12-4-6-14-15(9-12)26-20(31)25-14/h3-7,9H,2,8H2,1H3,(H,24,30)(H2,25,26,31)(H3,21,22,23,27,28,29).
What are the key properties of 5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 417.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(ethylamino)-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 123867027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).