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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gusacitinib
CID 71269142
4-Benzylamino-2-[(4-piperidin-1-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561430
N-(4-{[4-Methyl-6-(pyrrolidin-1-YL)pyrimidin-2-YL]amino}phenyl)benzamide
CID 44522148
[4-[[5-oxo-4-[3-(trifluoromethyl)anilino]-8H-pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]azanium
CID 78225410
7-[(2-aminocyclohexyl)amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155524475
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155554781
4-Methyl-2,7-diphenyl-8H-pyrido[2,3-d]pyrimidin-5-one
CID 5339079
5-methyl-3,7-diphenylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 5405494
N-(4-{[4-(ethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)benzamide
CID 44522262
2-[(Trans-4-Aminocyclohexyl)amino]-4-{[3-(Trifluoromethyl)phenyl]amino}pyrido[4,3-D]pyrimidin-5(6h)-One
CID 58494267
2-[[2-[4-(4-Methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 134131310
3-(diethylamino)-N-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]propanamide
CID 134132066

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).