1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea

C20H20N8O — CID 16718075

IUPAC1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccn3)cc(NCc3ccccn3)cc2[nH]1
InChIInChI=1S/C20H20N8O/c1-2-21-20(29)28-19-26-16-11-14(25-12-13-6-3-4-7-22-13)10-15(17(16)27-19)18-23-8-5-9-24-18/h3-11,25H,2,12H2,1H3,(H3,21,26,27,28,29)
InChIKeyYGXOEXJZSLJBHS-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.17
Rot. Bonds6

About 1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 16718075) has the molecular formula C20H20N8O and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID16718075
Molecular FormulaC20H20N8O
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccn3)cc(NCc3ccccn3)cc2[nH]1
InChIInChI=1S/C20H20N8O/c1-2-21-20(29)28-19-26-16-11-14(25-12-13-6-3-4-7-22-13)10-15(17(16)27-19)18-23-8-5-9-24-18/h3-11,25H,2,12H2,1H3,(H3,21,26,27,28,29)
InChIKeyYGXOEXJZSLJBHS-UHFFFAOYSA-N
XLogP3.17
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
CID 11494578
1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
CID 163806183
1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 163506723
1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane
CID 158757157
ethyl N-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 158002908
1-ethyl-3-[6-[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 71232460
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-[6-[(2-methylpropylamino)methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 11655559
1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 11696920
ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-1H-benzimidazol-2-yl]carbamate
CID 54673896
ethyl N-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 162011277
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea
CID 147927660
1-ethyl-3-(5-fluoro-4-propanoyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 58241391

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea (CID 16718075) is 1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccn3)cc(NCc3ccccn3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is YGXOEXJZSLJBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O/c1-2-21-20(29)28-19-26-16-11-14(25-12-13-6-3-4-7-22-13)10-15(17(16)27-19)18-23-8-5-9-24-18/h3-11,25H,2,12H2,1H3,(H3,21,26,27,28,29).
What are the key properties of 1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 388.44 g/mol, XLogP of 3.17, 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-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 16718075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).