5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one

C21H22N8O2 — CID 135978774

IUPAC5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(-c2cc(NCCN3CCOCC3)ncn2)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N8O2/c30-21-14(20-25-15-3-1-2-4-16(15)26-20)11-18(27-28-21)17-12-19(24-13-23-17)22-5-6-29-7-9-31-10-8-29/h1-4,11-13H,5-10H2,(H,25,26)(H,28,30)(H,22,23,24)
InChIKeyJIWPJHYDFSKFRN-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.51
Rot. Bonds6

About 5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one

5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one (PubChem CID 135978774) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one
PubChem CID135978774
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(-c2cc(NCCN3CCOCC3)ncn2)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22N8O2/c30-21-14(20-25-15-3-1-2-4-16(15)26-20)11-18(27-28-21)17-12-19(24-13-23-17)22-5-6-29-7-9-31-10-8-29/h1-4,11-13H,5-10H2,(H,25,26)(H,28,30)(H,22,23,24)
InChIKeyJIWPJHYDFSKFRN-UHFFFAOYSA-N
XLogP1.51
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 142652425
6-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 117094011
2-(2-morpholin-4-ylethylamino)-3H-quinazolin-4-one
CID 136779605
N-(2-morpholin-4-ylethyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112857585
5-(1H-benzimidazol-2-yl)-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyridazin-6-one
CID 135978804
6-N-(2-morpholin-4-ylethyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112857696
4-N-(2-ethyl-6-methylphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine
CID 112857635
N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820230
6-(2-morpholin-4-ylethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109344421
2-(1H-benzimidazol-2-yl)-5-morpholin-4-ylphenol
CID 168554407
2-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112857711
N-(2-morpholin-4-ylethyl)-2,6-diphenylpyrimidin-4-amine
CID 59340658

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one (CID 135978774) is 5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one is O=c1[nH]nc(-c2cc(NCCN3CCOCC3)ncn2)cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one?
The InChIKey is JIWPJHYDFSKFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c30-21-14(20-25-15-3-1-2-4-16(15)26-20)11-18(27-28-21)17-12-19(24-13-23-17)22-5-6-29-7-9-31-10-8-29/h1-4,11-13H,5-10H2,(H,25,26)(H,28,30)(H,22,23,24).
What are the key properties of 5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one?
5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one has a molecular weight of 418.46 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 135978774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).