5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C21H18F2N6O3 — CID 157033889

IUPAC5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(OC2CN(c3cc(-c4c[nH]c(=O)[nH]c4=O)nn4ccnc34)CC2(F)F)cc1
InChIInChI=1S/C21H18F2N6O3/c1-12-2-4-13(5-3-12)32-17-10-28(11-21(17,22)23)16-8-15(27-29-7-6-24-18(16)29)14-9-25-20(31)26-19(14)30/h2-9,17H,10-11H2,1H3,(H2,25,26,30,31)
InChIKeyWNXMWDOFUNXMPD-UHFFFAOYSA-N
MW440.41 g/mol
LogP1.98
Rot. Bonds4

About 5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157033889) has the molecular formula C21H18F2N6O3 and a molecular weight of 440.41 g/mol. Its IUPAC name is 5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID157033889
Molecular FormulaC21H18F2N6O3
Molecular Weight440.41 g/mol
Exact Mass440.14
IUPAC Name5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(OC2CN(c3cc(-c4c[nH]c(=O)[nH]c4=O)nn4ccnc34)CC2(F)F)cc1
InChIInChI=1S/C21H18F2N6O3/c1-12-2-4-13(5-3-12)32-17-10-28(11-21(17,22)23)16-8-15(27-29-7-6-24-18(16)29)14-9-25-20(31)26-19(14)30/h2-9,17H,10-11H2,1H3,(H2,25,26,30,31)
InChIKeyWNXMWDOFUNXMPD-UHFFFAOYSA-N
XLogP1.98
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157032647
5-[8-[4-(2,2-difluoroethoxy)-3,3-difluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157033928
6-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile
CID 157034403
6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile
CID 157034001
cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate
CID 157032257
5-[8-(3,3-difluoro-5,5-dimethylpiperidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157032315
5-[8-(7,7-difluoro-2-azaspiro[3.3]heptan-2-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157032251
5-[8-[3-(difluoromethyl)-3-methylazetidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157035179
5-[8-[6-(difluoromethyl)-2-azaspiro[3.3]heptan-2-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157033011
N-(1-bicyclo[1.1.1]pentanyl)-2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetamide
CID 157033008
5-[8-(4-methylpiperidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 166827575
5-[8-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157032616

Frequently Asked Questions

What is the IUPAC name of 5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157033889) is 5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is Cc1ccc(OC2CN(c3cc(-c4c[nH]c(=O)[nH]c4=O)nn4ccnc34)CC2(F)F)cc1.
What is the InChIKey of 5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is WNXMWDOFUNXMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O3/c1-12-2-4-13(5-3-12)32-17-10-28(11-21(17,22)23)16-8-15(27-29-7-6-24-18(16)29)14-9-25-20(31)26-19(14)30/h2-9,17H,10-11H2,1H3,(H2,25,26,30,31).
What are the key properties of 5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 440.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[3,3-difluoro-4-(4-methylphenoxy)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157033889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).