4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one

C22H22N6O — CID 142449544

IUPAC4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCCN(C)c1ccc(Nc2nc(-c3ccccc3)nc3cn[nH]c(=O)c23)cc1
InChIInChI=1S/C22H22N6O/c1-3-13-28(2)17-11-9-16(10-12-17)24-21-19-18(14-23-27-22(19)29)25-20(26-21)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeySDUIVMQRDQRZIF-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.97
Rot. Bonds6

About 4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one

4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 142449544) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID142449544
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCCN(C)c1ccc(Nc2nc(-c3ccccc3)nc3cn[nH]c(=O)c23)cc1
InChIInChI=1S/C22H22N6O/c1-3-13-28(2)17-11-9-16(10-12-17)24-21-19-18(14-23-27-22(19)29)25-20(26-21)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeySDUIVMQRDQRZIF-UHFFFAOYSA-N
XLogP3.97
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one (CID 142449544) is 4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one is CCCN(C)c1ccc(Nc2nc(-c3ccccc3)nc3cn[nH]c(=O)c23)cc1.
What is the InChIKey of 4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is SDUIVMQRDQRZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-3-13-28(2)17-11-9-16(10-12-17)24-21-19-18(14-23-27-22(19)29)25-20(26-21)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,27,29)(H,24,25,26).
What are the key properties of 4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one?
4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 386.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl(propyl)amino]anilino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 142449544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).