1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea

C22H28N6O3 — CID 129098327

IUPAC1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(C3CCCO3)cc(-c3cnc(C(C)(O)CC)nc3)cc2[nH]1
InChIInChI=1S/C22H28N6O3/c1-4-22(3,30)19-24-11-14(12-25-19)13-9-15(17-7-6-8-31-17)18-16(10-13)26-20(27-18)28-21(29)23-5-2/h9-12,17,30H,4-8H2,1-3H3,(H3,23,26,27,28,29)
InChIKeyWENXANIDZRUAGG-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.63
Rot. Bonds6

About 1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea (PubChem CID 129098327) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea
PubChem CID129098327
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(C3CCCO3)cc(-c3cnc(C(C)(O)CC)nc3)cc2[nH]1
InChIInChI=1S/C22H28N6O3/c1-4-22(3,30)19-24-11-14(12-25-19)13-9-15(17-7-6-8-31-17)18-16(10-13)26-20(27-18)28-21(29)23-5-2/h9-12,17,30H,4-8H2,1-3H3,(H3,23,26,27,28,29)
InChIKeyWENXANIDZRUAGG-UHFFFAOYSA-N
XLogP3.63
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea (CID 129098327) is 1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(C3CCCO3)cc(-c3cnc(C(C)(O)CC)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea?
The InChIKey is WENXANIDZRUAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-4-22(3,30)19-24-11-14(12-25-19)13-9-15(17-7-6-8-31-17)18-16(10-13)26-20(27-18)28-21(29)23-5-2/h9-12,17,30H,4-8H2,1-3H3,(H3,23,26,27,28,29).
What are the key properties of 1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea has a molecular weight of 424.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[2-(2-hydroxybutan-2-yl)pyrimidin-5-yl]-4-(oxolan-2-yl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 129098327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).