2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one

C27H29N5O3 — CID 25172983

IUPAC2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCOc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCCN(C)C)cn4)c3)n2)c1
InChIInChI=1S/C27H29N5O3/c1-31(2)13-6-14-35-24-17-28-27(29-18-24)22-9-4-7-20(15-22)19-32-26(33)12-11-25(30-32)21-8-5-10-23(16-21)34-3/h4-5,7-12,15-18H,6,13-14,19H2,1-3H3
InChIKeyRTKBHBAMZLAVKQ-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.75
Rot. Bonds10

About 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one

2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one (PubChem CID 25172983) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
PubChem CID25172983
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
SMILESCOc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCCN(C)C)cn4)c3)n2)c1
InChIInChI=1S/C27H29N5O3/c1-31(2)13-6-14-35-24-17-28-27(29-18-24)22-9-4-7-20(15-22)19-32-26(33)12-11-25(30-32)21-8-5-10-23(16-21)34-3/h4-5,7-12,15-18H,6,13-14,19H2,1-3H3
InChIKeyRTKBHBAMZLAVKQ-UHFFFAOYSA-N
XLogP3.75
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1-{3-[5-(3-Dimethylaminopropoxy)-pyrimidin-2-yl]benzyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile
CID 59484959
6-(3,5-Difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 59484839
2-[[3-[5-[3-(Dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one
CID 68506553
3-[1-[[(2S)-4-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 72192349
5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,6-dimethylpyridin-2-one
CID 90182675
2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one
CID 118714682
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
CID 118724617
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one
CID 118724618
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
CID 118724619
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one
CID 118724620
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
CID 118724623
5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-phenylpyridin-2-one
CID 76073237

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one (CID 25172983) is 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one is COc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCCN(C)C)cn4)c3)n2)c1.
What is the InChIKey of 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one?
The InChIKey is RTKBHBAMZLAVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-31(2)13-6-14-35-24-17-28-27(29-18-24)22-9-4-7-20(15-22)19-32-26(33)12-11-25(30-32)21-8-5-10-23(16-21)34-3/h4-5,7-12,15-18H,6,13-14,19H2,1-3H3.
What are the key properties of 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one?
2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one has a molecular weight of 471.56 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 25172983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).