buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one

C22H27N5O — CID 145029079

IUPACbuta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one
SMILESC=CC=C.CN(C)C(CNc1nn(C)c(=O)c2cccnc12)c1ccccc1
InChIInChI=1S/C18H21N5O.C4H6/c1-22(2)15(13-8-5-4-6-9-13)12-20-17-16-14(10-7-11-19-16)18(24)23(3)21-17;1-3-4-2/h4-11,15H,12H2,1-3H3,(H,20,21);3-4H,1-2H2
InChIKeyDIDAZOFAURFURA-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.40
Rot. Bonds6

About buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one

buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one (PubChem CID 145029079) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Namebuta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one
PubChem CID145029079
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Namebuta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one
SMILESC=CC=C.CN(C)C(CNc1nn(C)c(=O)c2cccnc12)c1ccccc1
InChIInChI=1S/C18H21N5O.C4H6/c1-22(2)15(13-8-5-4-6-9-13)12-20-17-16-14(10-7-11-19-16)18(24)23(3)21-17;1-3-4-2/h4-11,15H,12H2,1-3H3,(H,20,21);3-4H,1-2H2
InChIKeyDIDAZOFAURFURA-UHFFFAOYSA-N
XLogP3.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one?
The IUPAC name of buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one (CID 145029079) is buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one is C=CC=C.CN(C)C(CNc1nn(C)c(=O)c2cccnc12)c1ccccc1.
What is the InChIKey of buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one?
The InChIKey is DIDAZOFAURFURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.C4H6/c1-22(2)15(13-8-5-4-6-9-13)12-20-17-16-14(10-7-11-19-16)18(24)23(3)21-17;1-3-4-2/h4-11,15H,12H2,1-3H3,(H,20,21);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one?
buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one has a molecular weight of 377.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 145029079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).