5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine

C20H18N8 — CID 140809073

IUPAC5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine
SMILES[C-]#[N+]c1c(NC)ncnc1N[C@@H](C)c1cc2nccn2nc1-c1ccccc1
InChIInChI=1S/C20H18N8/c1-13(26-20-18(21-2)19(22-3)24-12-25-20)15-11-16-23-9-10-28(16)27-17(15)14-7-5-4-6-8-14/h4-13H,1,3H3,(H2,22,24,25,26)/t13-/m0/s1
InChIKeyVBSYQUUFBRUFSR-ZDUSSCGKSA-N
MW370.42 g/mol
LogP3.95
Rot. Bonds5

About 5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine

5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine (PubChem CID 140809073) has the molecular formula C20H18N8 and a molecular weight of 370.42 g/mol. Its IUPAC name is 5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine
PubChem CID140809073
Molecular FormulaC20H18N8
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine
SMILES[C-]#[N+]c1c(NC)ncnc1N[C@@H](C)c1cc2nccn2nc1-c1ccccc1
InChIInChI=1S/C20H18N8/c1-13(26-20-18(21-2)19(22-3)24-12-25-20)15-11-16-23-9-10-28(16)27-17(15)14-7-5-4-6-8-14/h4-13H,1,3H3,(H2,22,24,25,26)/t13-/m0/s1
InChIKeyVBSYQUUFBRUFSR-ZDUSSCGKSA-N
XLogP3.95
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine
CID 121245196
4-amino-6-[1-[6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethylamino]pyrimidine-5-carbonitrile
CID 130387073
4-chloro-7-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrrolo[2,3-d]pyrimidine
CID 130387074
4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine
CID 140809026
5-isocyano-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 123911501
4-amino-6-[methyl-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 130387161
(1S)-1-(6-thiophen-3-ylimidazo[1,2-b]pyridazin-7-yl)ethanamine
CID 121245147
4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine
CID 140809051
4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid
CID 130387089
4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxamide
CID 118981795
2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-6-methyl-3-phenylquinolizin-4-one
CID 158675276
1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethanimine
CID 145049738

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine (CID 140809073) is 5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine is [C-]#[N+]c1c(NC)ncnc1N[C@@H](C)c1cc2nccn2nc1-c1ccccc1.
What is the InChIKey of 5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is VBSYQUUFBRUFSR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N8/c1-13(26-20-18(21-2)19(22-3)24-12-25-20)15-11-16-23-9-10-28(16)27-17(15)14-7-5-4-6-8-14/h4-13H,1,3H3,(H2,22,24,25,26)/t13-/m0/s1.
What are the key properties of 5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine?
5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 370.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-6-N-methyl-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 140809073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).