5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

C18H24N8O4S — CID 67015901

IUPAC5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCOc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C18H24N8O4S/c1-3-30-18-24-15(19-11-6-8-26(9-7-11)31(2,28)29)23-16(25-18)20-12-4-5-13-14(10-12)22-17(27)21-13/h4-5,10-11H,3,6-9H2,1-2H3,(H2,21,22,27)(H2,19,20,23,24,25)
InChIKeyMHBVMKJXKJNLBG-UHFFFAOYSA-N
MW448.51 g/mol
LogP1.02
Rot. Bonds7

About 5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 67015901) has the molecular formula C18H24N8O4S and a molecular weight of 448.51 g/mol. Its IUPAC name is 5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID67015901
Molecular FormulaC18H24N8O4S
Molecular Weight448.51 g/mol
Exact Mass448.16
IUPAC Name5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCOc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C18H24N8O4S/c1-3-30-18-24-15(19-11-6-8-26(9-7-11)31(2,28)29)23-16(25-18)20-12-4-5-13-14(10-12)22-17(27)21-13/h4-5,10-11H,3,6-9H2,1-2H3,(H2,21,22,27)(H2,19,20,23,24,25)
InChIKeyMHBVMKJXKJNLBG-UHFFFAOYSA-N
XLogP1.02
TPSA157.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (CID 67015901) is 5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is CCOc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is MHBVMKJXKJNLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O4S/c1-3-30-18-24-15(19-11-6-8-26(9-7-11)31(2,28)29)23-16(25-18)20-12-4-5-13-14(10-12)22-17(27)21-13/h4-5,10-11H,3,6-9H2,1-2H3,(H2,21,22,27)(H2,19,20,23,24,25).
What are the key properties of 5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?
5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 448.51 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-ethoxy-6-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 67015901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).