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

C18H21N7O2 — CID 21365939

IUPAC1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(-c3cnc(N4CCC(O)C4)nc3)cc2[nH]1
InChIInChI=1S/C18H21N7O2/c1-2-19-18(27)24-16-22-14-4-3-11(7-15(14)23-16)12-8-20-17(21-9-12)25-6-5-13(26)10-25/h3-4,7-9,13,26H,2,5-6,10H2,1H3,(H3,19,22,23,24,27)
InChIKeyOKAYSHFNKWTLJW-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.73
Rot. Bonds4

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

1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea (PubChem CID 21365939) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
PubChem CID21365939
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(-c3cnc(N4CCC(O)C4)nc3)cc2[nH]1
InChIInChI=1S/C18H21N7O2/c1-2-19-18(27)24-16-22-14-4-3-11(7-15(14)23-16)12-8-20-17(21-9-12)25-6-5-13(26)10-25/h3-4,7-9,13,26H,2,5-6,10H2,1H3,(H3,19,22,23,24,27)
InChIKeyOKAYSHFNKWTLJW-UHFFFAOYSA-N
XLogP1.73
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.73
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-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea (CID 21365939) is 1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2ccc(-c3cnc(N4CCC(O)C4)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
The InChIKey is OKAYSHFNKWTLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-2-19-18(27)24-16-22-14-4-3-11(7-15(14)23-16)12-8-20-17(21-9-12)25-6-5-13(26)10-25/h3-4,7-9,13,26H,2,5-6,10H2,1H3,(H3,19,22,23,24,27).
What are the key properties of 1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea has a molecular weight of 367.41 g/mol, XLogP of 1.73, 4 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-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 21365939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).