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

C18H16FN7O3 — CID 170786624

IUPAC5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nc([C@H](C)Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)ccc1F
InChIInChI=1S/C18H16FN7O3/c1-8-12(19)4-5-13(21-8)9(2)29-17-10-6-14(23-24-15(10)26(3)25-17)11-7-20-18(28)22-16(11)27/h4-7,9H,1-3H3,(H2,20,22,27,28)/t9-/m0/s1
InChIKeyJKXWZRRSCDXDEY-VIFPVBQESA-N
MW397.37 g/mol
LogP1.39
Rot. Bonds4

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

5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170786624) has the molecular formula C18H16FN7O3 and a molecular weight of 397.37 g/mol. Its IUPAC name is 5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
PubChem CID170786624
Molecular FormulaC18H16FN7O3
Molecular Weight397.37 g/mol
Exact Mass397.13
IUPAC Name5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nc([C@H](C)Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)ccc1F
InChIInChI=1S/C18H16FN7O3/c1-8-12(19)4-5-13(21-8)9(2)29-17-10-6-14(23-24-15(10)26(3)25-17)11-7-20-18(28)22-16(11)27/h4-7,9H,1-3H3,(H2,20,22,27,28)/t9-/m0/s1
InChIKeyJKXWZRRSCDXDEY-VIFPVBQESA-N
XLogP1.39
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione (CID 170786624) is 5-[3-[(1S)-1-(5-fluoro-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-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione is Cc1nc([C@H](C)Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)ccc1F.
What is the InChIKey of 5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is JKXWZRRSCDXDEY-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16FN7O3/c1-8-12(19)4-5-13(21-8)9(2)29-17-10-6-14(23-24-15(10)26(3)25-17)11-7-20-18(28)22-16(11)27/h4-7,9H,1-3H3,(H2,20,22,27,28)/t9-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione?
5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 397.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethoxy]-1-methylpyrazolo[3,4-c]pyridazin-5-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170786624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).