5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione

C17H16F2N4O2 — CID 163289233

IUPAC5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(F)F
InChIInChI=1S/C17H16F2N4O2/c1-8(2)3-4-13-10(9-5-11(9)15(18)19)6-14(23-22-13)12-7-20-17(25)21-16(12)24/h6-9,11,15H,5H2,1-2H3,(H2,20,21,24,25)/t9-,11+/m1/s1
InChIKeyKBINTOCNLWDMSO-KOLCDFICSA-N
MW346.34 g/mol
LogP1.90
Rot. Bonds3

About 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 163289233) has the molecular formula C17H16F2N4O2 and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID163289233
Molecular FormulaC17H16F2N4O2
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(F)F
InChIInChI=1S/C17H16F2N4O2/c1-8(2)3-4-13-10(9-5-11(9)15(18)19)6-14(23-22-13)12-7-20-17(25)21-16(12)24/h6-9,11,15H,5H2,1-2H3,(H2,20,21,24,25)/t9-,11+/m1/s1
InChIKeyKBINTOCNLWDMSO-KOLCDFICSA-N
XLogP1.90
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 163289233) is 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione is CC(C)C#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(F)F.
What is the InChIKey of 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is KBINTOCNLWDMSO-KOLCDFICSA-N. The full InChI is InChI=1S/C17H16F2N4O2/c1-8(2)3-4-13-10(9-5-11(9)15(18)19)6-14(23-22-13)12-7-20-17(25)21-16(12)24/h6-9,11,15H,5H2,1-2H3,(H2,20,21,24,25)/t9-,11+/m1/s1.
What are the key properties of 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 346.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163289233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).