3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide

C27H28N6O3 — CID 59484854

IUPAC3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C(N)=O)c4)ccc3=O)c2)nc1
InChIInChI=1S/C27H28N6O3/c1-32(2)12-5-13-36-23-16-29-27(30-17-23)22-9-3-6-19(14-22)18-33-25(34)11-10-24(31-33)20-7-4-8-21(15-20)26(28)35/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3,(H2,28,35)
InChIKeyMCSIHDBEWHZOKU-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.85
Rot. Bonds10

About 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide

3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide (PubChem CID 59484854) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide.

Molecular Properties

Compound Name3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
PubChem CID59484854
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C(N)=O)c4)ccc3=O)c2)nc1
InChIInChI=1S/C27H28N6O3/c1-32(2)12-5-13-36-23-16-29-27(30-17-23)22-9-3-6-19(14-22)18-33-25(34)11-10-24(31-33)20-7-4-8-21(15-20)26(28)35/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3,(H2,28,35)
InChIKeyMCSIHDBEWHZOKU-UHFFFAOYSA-N
XLogP2.85
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide?
The IUPAC name of 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide (CID 59484854) is 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide.
What is the SMILES notation for 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide?
The canonical SMILES for 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide is CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C(N)=O)c4)ccc3=O)c2)nc1.
What is the InChIKey of 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide?
The InChIKey is MCSIHDBEWHZOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-32(2)12-5-13-36-23-16-29-27(30-17-23)22-9-3-6-19(14-22)18-33-25(34)11-10-24(31-33)20-7-4-8-21(15-20)26(28)35/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3,(H2,28,35).
What are the key properties of 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide?
3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide has a molecular weight of 484.56 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide is sourced from PubChem (CID 59484854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).