1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea

C22H18FN5O3 — CID 11560781

IUPAC1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc4c(c3)OCO4)cc2[nH]1
InChIInChI=1S/C22H18FN5O3/c1-2-24-22(29)28-21-26-16-9-13(12-5-6-17-18(10-12)31-11-30-17)8-14(20(16)27-21)19-15(23)4-3-7-25-19/h3-10H,2,11H2,1H3,(H3,24,26,27,28,29)
InChIKeyULGIVLCAFYCCNC-UHFFFAOYSA-N
MW419.42 g/mol
LogP4.30
Rot. Bonds4

About 1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea

1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 11560781) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID11560781
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc4c(c3)OCO4)cc2[nH]1
InChIInChI=1S/C22H18FN5O3/c1-2-24-22(29)28-21-26-16-9-13(12-5-6-17-18(10-12)31-11-30-17)8-14(20(16)27-21)19-15(23)4-3-7-25-19/h3-10H,2,11H2,1H3,(H3,24,26,27,28,29)
InChIKeyULGIVLCAFYCCNC-UHFFFAOYSA-N
XLogP4.30
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea (CID 11560781) is 1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc4c(c3)OCO4)cc2[nH]1.
What is the InChIKey of 1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is ULGIVLCAFYCCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-2-24-22(29)28-21-26-16-9-13(12-5-6-17-18(10-12)31-11-30-17)8-14(20(16)27-21)19-15(23)4-3-7-25-19/h3-10H,2,11H2,1H3,(H3,24,26,27,28,29).
What are the key properties of 1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 419.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-benzodioxol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 11560781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).