1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

C21H20N6O3 — CID 11452453

IUPAC1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OCCO4)cc2[nH]1
InChIInChI=1S/C21H20N6O3/c1-2-22-21(28)26-20-24-15-10-14(11-16(19(15)25-20)27-7-3-6-23-27)13-4-5-17-18(12-13)30-9-8-29-17/h3-7,10-12H,2,8-9H2,1H3,(H3,22,24,25,26,28)
InChIKeyXMUVAXISJLMREM-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.33
Rot. Bonds4

About 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 11452453) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID11452453
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OCCO4)cc2[nH]1
InChIInChI=1S/C21H20N6O3/c1-2-22-21(28)26-20-24-15-10-14(11-16(19(15)25-20)27-7-3-6-23-27)13-4-5-17-18(12-13)30-9-8-29-17/h3-7,10-12H,2,8-9H2,1H3,(H3,22,24,25,26,28)
InChIKeyXMUVAXISJLMREM-UHFFFAOYSA-N
XLogP3.33
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (CID 11452453) is 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OCCO4)cc2[nH]1.
What is the InChIKey of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is XMUVAXISJLMREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-2-22-21(28)26-20-24-15-10-14(11-16(19(15)25-20)27-7-3-6-23-27)13-4-5-17-18(12-13)30-9-8-29-17/h3-7,10-12H,2,8-9H2,1H3,(H3,22,24,25,26,28).
What are the key properties of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 404.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 11452453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).