1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea

C22H22FN7O2 — CID 11683512

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(C(C)(C)O)nc3)cc2[nH]1
InChIInChI=1S/C22H22FN7O2/c1-4-24-21(31)30-20-28-16-9-12(13-10-26-19(27-11-13)22(2,3)32)8-14(18(16)29-20)17-15(23)6-5-7-25-17/h5-11,32H,4H2,1-3H3,(H3,24,28,29,30,31)
InChIKeyDCQDWORRDTVBGL-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.59
Rot. Bonds5

About 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea (PubChem CID 11683512) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
PubChem CID11683512
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(C(C)(C)O)nc3)cc2[nH]1
InChIInChI=1S/C22H22FN7O2/c1-4-24-21(31)30-20-28-16-9-12(13-10-26-19(27-11-13)22(2,3)32)8-14(18(16)29-20)17-15(23)6-5-7-25-17/h5-11,32H,4H2,1-3H3,(H3,24,28,29,30,31)
InChIKeyDCQDWORRDTVBGL-UHFFFAOYSA-N
XLogP3.59
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea (CID 11683512) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(C(C)(C)O)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
The InChIKey is DCQDWORRDTVBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-4-24-21(31)30-20-28-16-9-12(13-10-26-19(27-11-13)22(2,3)32)8-14(18(16)29-20)17-15(23)6-5-7-25-17/h5-11,32H,4H2,1-3H3,(H3,24,28,29,30,31).
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea has a molecular weight of 435.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11683512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).