1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide

C23H28N8O2 — CID 89054218

IUPAC1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide
SMILES[H]/N=C(\Cc1cccc(-c2ncc(OCCN(C)C)cn2)c1)n1nc(C(=O)N(C)C)cc/c1=N\[H]
InChIInChI=1S/C23H28N8O2/c1-29(2)10-11-33-18-14-26-22(27-15-18)17-7-5-6-16(12-17)13-21(25)31-20(24)9-8-19(28-31)23(32)30(3)4/h5-9,12,14-15,24-25H,10-11,13H2,1-4H3/b24-20+,25-21+
InChIKeyVLUBXVMDMNDPLU-CTWPWMDCSA-N
MW448.53 g/mol
LogP1.53
Rot. Bonds8

About 1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide

1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide (PubChem CID 89054218) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide
PubChem CID89054218
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide
SMILES[H]/N=C(\Cc1cccc(-c2ncc(OCCN(C)C)cn2)c1)n1nc(C(=O)N(C)C)cc/c1=N\[H]
InChIInChI=1S/C23H28N8O2/c1-29(2)10-11-33-18-14-26-22(27-15-18)17-7-5-6-16(12-17)13-21(25)31-20(24)9-8-19(28-31)23(32)30(3)4/h5-9,12,14-15,24-25H,10-11,13H2,1-4H3/b24-20+,25-21+
InChIKeyVLUBXVMDMNDPLU-CTWPWMDCSA-N
XLogP1.53
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-imino-N-methyl-1-[2-[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]ethanimidoyl]pyridazine-3-carboxamide
CID 90753862
2-[2-[3-(5-bromopyrimidin-2-yl)phenyl]ethanimidoyl]-6-methoxypyridazin-3-imine
CID 89416158
2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid
CID 58486061
3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide
CID 58477173
3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
CID 59484854
methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate
CID 58486033
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 58485971
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride
CID 67444864
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-prop-1-en-2-yl-1,3-benzoxazol-2-one
CID 89013607
[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N,N-dimethylcarbamate
CID 71268425
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide?
The IUPAC name of 1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide (CID 89054218) is 1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide.
What is the SMILES notation for 1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide?
The canonical SMILES for 1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide is [H]/N=C(\Cc1cccc(-c2ncc(OCCN(C)C)cn2)c1)n1nc(C(=O)N(C)C)cc/c1=N\[H].
What is the InChIKey of 1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide?
The InChIKey is VLUBXVMDMNDPLU-CTWPWMDCSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-29(2)10-11-33-18-14-26-22(27-15-18)17-7-5-6-16(12-17)13-21(25)31-20(24)9-8-19(28-31)23(32)30(3)4/h5-9,12,14-15,24-25H,10-11,13H2,1-4H3/b24-20+,25-21+.
What are the key properties of 1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide?
1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]phenyl]ethanimidoyl]-6-imino-N,N-dimethylpyridazine-3-carboxamide is sourced from PubChem (CID 89054218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).