5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione

C20H15FN4O3 — CID 166999362

IUPAC5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCOc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1CC1C#Cc1cccc(F)c1
InChIInChI=1S/C20H15FN4O3/c1-28-19-15(9-17(24-25-19)16-10-22-20(27)23-18(16)26)14-8-12(14)6-5-11-3-2-4-13(21)7-11/h2-4,7,9-10,12,14H,8H2,1H3,(H2,22,23,26,27)/t12?,14-/m0/s1
InChIKeyMBWJIHMKMHBTHD-PYMCNQPYSA-N
MW378.36 g/mol
LogP1.82
Rot. Bonds3

About 5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 166999362) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is 5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID166999362
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCOc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1CC1C#Cc1cccc(F)c1
InChIInChI=1S/C20H15FN4O3/c1-28-19-15(9-17(24-25-19)16-10-22-20(27)23-18(16)26)14-8-12(14)6-5-11-3-2-4-13(21)7-11/h2-4,7,9-10,12,14H,8H2,1H3,(H2,22,23,26,27)/t12?,14-/m0/s1
InChIKeyMBWJIHMKMHBTHD-PYMCNQPYSA-N
XLogP1.82
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 166999362) is 5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione is COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1CC1C#Cc1cccc(F)c1.
What is the InChIKey of 5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is MBWJIHMKMHBTHD-PYMCNQPYSA-N. The full InChI is InChI=1S/C20H15FN4O3/c1-28-19-15(9-17(24-25-19)16-10-22-20(27)23-18(16)26)14-8-12(14)6-5-11-3-2-4-13(21)7-11/h2-4,7,9-10,12,14H,8H2,1H3,(H2,22,23,26,27)/t12?,14-/m0/s1.
What are the key properties of 5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 378.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-2-[2-(3-fluorophenyl)ethynyl]cyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 166999362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).