1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea

C24H26N8O — CID 163806183

IUPAC1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(C(C)(C)/C=N/C)nc3)cc2[nH]1
InChIInChI=1S/C24H26N8O/c1-5-26-23(33)32-22-30-18-12-16(11-17(20(18)31-22)21-27-9-6-10-28-21)15-7-8-19(29-13-15)24(2,3)14-25-4/h6-14H,5H2,1-4H3,(H3,26,30,31,32,33)/b25-14+
InChIKeyNJFWSSZBOCBDGH-AFUMVMLFSA-N
MW442.53 g/mol
LogP4.20
Rot. Bonds6

About 1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 163806183) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID163806183
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(C(C)(C)/C=N/C)nc3)cc2[nH]1
InChIInChI=1S/C24H26N8O/c1-5-26-23(33)32-22-30-18-12-16(11-17(20(18)31-22)21-27-9-6-10-28-21)15-7-8-19(29-13-15)24(2,3)14-25-4/h6-14H,5H2,1-4H3,(H3,26,30,31,32,33)/b25-14+
InChIKeyNJFWSSZBOCBDGH-AFUMVMLFSA-N
XLogP4.20
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea (CID 163806183) is 1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(C(C)(C)/C=N/C)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is NJFWSSZBOCBDGH-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H26N8O/c1-5-26-23(33)32-22-30-18-12-16(11-17(20(18)31-22)21-27-9-6-10-28-21)15-7-8-19(29-13-15)24(2,3)14-25-4/h6-14H,5H2,1-4H3,(H3,26,30,31,32,33)/b25-14+.
What are the key properties of 1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 442.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[6-(2-methyl-1-methyliminopropan-2-yl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 163806183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).