5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione

C21H16F3N5O2 — CID 162433995

IUPAC5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1-c1ccn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3N5O2/c1-12-16(8-18(28-27-12)17-9-25-20(31)26-19(17)30)14-5-6-29(11-14)10-13-3-2-4-15(7-13)21(22,23)24/h2-9,11H,10H2,1H3,(H2,25,26,30,31)
InChIKeyVHJDWFZBEFCISF-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.36
Rot. Bonds4

About 5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 162433995) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID162433995
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1-c1ccn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H16F3N5O2/c1-12-16(8-18(28-27-12)17-9-25-20(31)26-19(17)30)14-5-6-29(11-14)10-13-3-2-4-15(7-13)21(22,23)24/h2-9,11H,10H2,1H3,(H2,25,26,30,31)
InChIKeyVHJDWFZBEFCISF-UHFFFAOYSA-N
XLogP3.36
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 162433995) is 5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1-c1ccn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is VHJDWFZBEFCISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-12-16(8-18(28-27-12)17-9-25-20(31)26-19(17)30)14-5-6-29(11-14)10-13-3-2-4-15(7-13)21(22,23)24/h2-9,11H,10H2,1H3,(H2,25,26,30,31).
What are the key properties of 5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 427.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 162433995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).