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

C42H50F2N12O6 — CID 139044344

IUPAC1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1
InChIInChI=1S/2C21H25FN6O3/c2*1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h2*8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t2*14-/m11/s1
InChIKeyRZFMTLXRQRHHKT-RPERETBRSA-N
MW856.94 g/mol
LogP6.76
Rot. Bonds10

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

1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea (PubChem CID 139044344) has the molecular formula C42H50F2N12O6 and a molecular weight of 856.94 g/mol. Its IUPAC name is 1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea
PubChem CID139044344
Molecular FormulaC42H50F2N12O6
Molecular Weight856.94 g/mol
Exact Mass856.39
IUPAC Name1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1
InChIInChI=1S/2C21H25FN6O3/c2*1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h2*8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t2*14-/m11/s1
InChIKeyRZFMTLXRQRHHKT-RPERETBRSA-N
XLogP6.76
TPSA250.10 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500856.94
LogP ≤ 56.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea (CID 139044344) is 1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea?
The InChIKey is RZFMTLXRQRHHKT-RPERETBRSA-N. The full InChI is InChI=1S/2C21H25FN6O3/c2*1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h2*8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t2*14-/m11/s1.
What are the key properties of 1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea has a molecular weight of 856.94 g/mol, XLogP of 6.76, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 139044344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).