5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C19H14F2N6O2 — CID 157034418

IUPAC5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(F)c([C@H]2C[C@@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ncnc23)c(F)c1
InChIInChI=1S/C19H14F2N6O2/c1-8-2-13(20)16(14(21)3-8)10-4-9(10)11-5-15(26-27-17(11)23-7-24-27)12-6-22-19(29)25-18(12)28/h2-3,5-7,9-10H,4H2,1H3,(H2,22,25,28,29)/t9-,10-/m0/s1
InChIKeyLWFCTEBNUNHVCU-UWVGGRQHSA-N
MW396.36 g/mol
LogP2.03
Rot. Bonds3

About 5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157034418) has the molecular formula C19H14F2N6O2 and a molecular weight of 396.36 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID157034418
Molecular FormulaC19H14F2N6O2
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(F)c([C@H]2C[C@@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ncnc23)c(F)c1
InChIInChI=1S/C19H14F2N6O2/c1-8-2-13(20)16(14(21)3-8)10-4-9(10)11-5-15(26-27-17(11)23-7-24-27)12-6-22-19(29)25-18(12)28/h2-3,5-7,9-10H,4H2,1H3,(H2,22,25,28,29)/t9-,10-/m0/s1
InChIKeyLWFCTEBNUNHVCU-UWVGGRQHSA-N
XLogP2.03
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157034418) is 5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is Cc1cc(F)c([C@H]2C[C@@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ncnc23)c(F)c1.
What is the InChIKey of 5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is LWFCTEBNUNHVCU-UWVGGRQHSA-N. The full InChI is InChI=1S/C19H14F2N6O2/c1-8-2-13(20)16(14(21)3-8)10-4-9(10)11-5-15(26-27-17(11)23-7-24-27)12-6-22-19(29)25-18(12)28/h2-3,5-7,9-10H,4H2,1H3,(H2,22,25,28,29)/t9-,10-/m0/s1.
What are the key properties of 5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 396.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1S,2S)-2-(2,6-difluoro-4-methylphenyl)cyclopropyl]-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157034418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).