5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione

C18H15F2N7O3 — CID 170786597

IUPAC5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
SMILESCc1cccc([C@@H](Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)C(F)F)n1
InChIInChI=1S/C18H15F2N7O3/c1-8-4-3-5-11(22-8)13(14(19)20)30-17-9-6-12(24-25-15(9)27(2)26-17)10-7-21-18(29)23-16(10)28/h3-7,13-14H,1-2H3,(H2,21,23,28,29)/t13-/m1/s1
InChIKeyWYYLRGWNEVABAV-CYBMUJFWSA-N
MW415.36 g/mol
LogP1.50
Rot. Bonds5

About 5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione

5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170786597) has the molecular formula C18H15F2N7O3 and a molecular weight of 415.36 g/mol. Its IUPAC name is 5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
PubChem CID170786597
Molecular FormulaC18H15F2N7O3
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Name5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
SMILESCc1cccc([C@@H](Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)C(F)F)n1
InChIInChI=1S/C18H15F2N7O3/c1-8-4-3-5-11(22-8)13(14(19)20)30-17-9-6-12(24-25-15(9)27(2)26-17)10-7-21-18(29)23-16(10)28/h3-7,13-14H,1-2H3,(H2,21,23,28,29)/t13-/m1/s1
InChIKeyWYYLRGWNEVABAV-CYBMUJFWSA-N
XLogP1.50
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione (CID 170786597) is 5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione is Cc1cccc([C@@H](Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)C(F)F)n1.
What is the InChIKey of 5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is WYYLRGWNEVABAV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15F2N7O3/c1-8-4-3-5-11(22-8)13(14(19)20)30-17-9-6-12(24-25-15(9)27(2)26-17)10-7-21-18(29)23-16(10)28/h3-7,13-14H,1-2H3,(H2,21,23,28,29)/t13-/m1/s1.
What are the key properties of 5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 415.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R)-2,2-difluoro-1-(6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170786597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).