5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione

C18H13F3N4O3 — CID 166999572

IUPAC5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3ccccc3)c(OC(F)(F)F)nn2)c(=O)[nH]1
InChIInChI=1S/C18H13F3N4O3/c19-18(20,21)28-16-12(11-6-10(11)9-4-2-1-3-5-9)7-14(24-25-16)13-8-22-17(27)23-15(13)26/h1-5,7-8,10-11H,6H2,(H2,22,23,26,27)/t10-,11+/m1/s1
InChIKeyQTDCDCXOAWDCEN-MNOVXSKESA-N
MW390.32 g/mol
LogP2.69
Rot. Bonds4

About 5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 166999572) has the molecular formula C18H13F3N4O3 and a molecular weight of 390.32 g/mol. Its IUPAC name is 5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID166999572
Molecular FormulaC18H13F3N4O3
Molecular Weight390.32 g/mol
Exact Mass390.09
IUPAC Name5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3ccccc3)c(OC(F)(F)F)nn2)c(=O)[nH]1
InChIInChI=1S/C18H13F3N4O3/c19-18(20,21)28-16-12(11-6-10(11)9-4-2-1-3-5-9)7-14(24-25-16)13-8-22-17(27)23-15(13)26/h1-5,7-8,10-11H,6H2,(H2,22,23,26,27)/t10-,11+/m1/s1
InChIKeyQTDCDCXOAWDCEN-MNOVXSKESA-N
XLogP2.69
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 166999572) is 5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3ccccc3)c(OC(F)(F)F)nn2)c(=O)[nH]1.
What is the InChIKey of 5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is QTDCDCXOAWDCEN-MNOVXSKESA-N. The full InChI is InChI=1S/C18H13F3N4O3/c19-18(20,21)28-16-12(11-6-10(11)9-4-2-1-3-5-9)7-14(24-25-16)13-8-22-17(27)23-15(13)26/h1-5,7-8,10-11H,6H2,(H2,22,23,26,27)/t10-,11+/m1/s1.
What are the key properties of 5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 390.32 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 166999572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).