5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione

C15H12F2N4O2 — CID 163289245

IUPAC5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(F)F
InChIInChI=1S/C15H12F2N4O2/c1-2-3-11-8(7-4-9(7)13(16)17)5-12(21-20-11)10-6-18-15(23)19-14(10)22/h5-7,9,13H,4H2,1H3,(H2,18,19,22,23)/t7-,9+/m1/s1
InChIKeyMMXAFRNMNJZPHW-APPZFPTMSA-N
MW318.28 g/mol
LogP1.26
Rot. Bonds3

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

5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 163289245) has the molecular formula C15H12F2N4O2 and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID163289245
Molecular FormulaC15H12F2N4O2
Molecular Weight318.28 g/mol
Exact Mass318.09
IUPAC Name5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(F)F
InChIInChI=1S/C15H12F2N4O2/c1-2-3-11-8(7-4-9(7)13(16)17)5-12(21-20-11)10-6-18-15(23)19-14(10)22/h5-7,9,13H,4H2,1H3,(H2,18,19,22,23)/t7-,9+/m1/s1
InChIKeyMMXAFRNMNJZPHW-APPZFPTMSA-N
XLogP1.26
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.26
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-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 163289245) is 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione is CC#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-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is MMXAFRNMNJZPHW-APPZFPTMSA-N. The full InChI is InChI=1S/C15H12F2N4O2/c1-2-3-11-8(7-4-9(7)13(16)17)5-12(21-20-11)10-6-18-15(23)19-14(10)22/h5-7,9,13H,4H2,1H3,(H2,18,19,22,23)/t7-,9+/m1/s1.
What are the key properties of 5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 318.28 g/mol, XLogP of 1.26, 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-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163289245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).