1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea

C24H27N7O — CID 67764910

IUPAC1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cncc(C)c3)cc2[nH]1
InChIInChI=1S/C24H27N7O/c1-5-26-24(32)30-23-28-21-11-17(18-8-15(2)12-25-13-18)10-19(22(21)29-23)20-9-16(6-7-27-20)14-31(3)4/h6-13H,5,14H2,1-4H3,(H3,26,28,29,30,32)
InChIKeyQUULLLIQVQDCSR-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.20
Rot. Bonds6

About 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea

1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 67764910) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID67764910
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cncc(C)c3)cc2[nH]1
InChIInChI=1S/C24H27N7O/c1-5-26-24(32)30-23-28-21-11-17(18-8-15(2)12-25-13-18)10-19(22(21)29-23)20-9-16(6-7-27-20)14-31(3)4/h6-13H,5,14H2,1-4H3,(H3,26,28,29,30,32)
InChIKeyQUULLLIQVQDCSR-UHFFFAOYSA-N
XLogP4.20
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea (CID 67764910) is 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cncc(C)c3)cc2[nH]1.
What is the InChIKey of 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is QUULLLIQVQDCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-5-26-24(32)30-23-28-21-11-17(18-8-15(2)12-25-13-18)10-19(22(21)29-23)20-9-16(6-7-27-20)14-31(3)4/h6-13H,5,14H2,1-4H3,(H3,26,28,29,30,32).
What are the key properties of 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea?
1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 429.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 67764910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).