4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile

C21H14FN5O3 — CID 166999374

IUPAC4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile
SMILESCOc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C#Cc1ccc(C#N)cc1F
InChIInChI=1S/C21H14FN5O3/c1-30-20-15(8-18(26-27-20)16-10-24-21(29)25-19(16)28)14-7-13(14)5-4-12-3-2-11(9-23)6-17(12)22/h2-3,6,8,10,13-14H,7H2,1H3,(H2,24,25,28,29)/t13-,14-/m0/s1
InChIKeyVOSCWSPWPNHZNE-KBPBESRZSA-N
MW403.37 g/mol
LogP1.69
Rot. Bonds3

About 4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile

4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile (PubChem CID 166999374) has the molecular formula C21H14FN5O3 and a molecular weight of 403.37 g/mol. Its IUPAC name is 4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile
PubChem CID166999374
Molecular FormulaC21H14FN5O3
Molecular Weight403.37 g/mol
Exact Mass403.11
IUPAC Name4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile
SMILESCOc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C#Cc1ccc(C#N)cc1F
InChIInChI=1S/C21H14FN5O3/c1-30-20-15(8-18(26-27-20)16-10-24-21(29)25-19(16)28)14-7-13(14)5-4-12-3-2-11(9-23)6-17(12)22/h2-3,6,8,10,13-14H,7H2,1H3,(H2,24,25,28,29)/t13-,14-/m0/s1
InChIKeyVOSCWSPWPNHZNE-KBPBESRZSA-N
XLogP1.69
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile (CID 166999374) is 4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile is COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C#Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile?
The InChIKey is VOSCWSPWPNHZNE-KBPBESRZSA-N. The full InChI is InChI=1S/C21H14FN5O3/c1-30-20-15(8-18(26-27-20)16-10-24-21(29)25-19(16)28)14-7-13(14)5-4-12-3-2-11(9-23)6-17(12)22/h2-3,6,8,10,13-14H,7H2,1H3,(H2,24,25,28,29)/t13-,14-/m0/s1.
What are the key properties of 4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile?
4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile has a molecular weight of 403.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2S)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methoxypyridazin-4-yl]cyclopropyl]ethynyl]-3-fluorobenzonitrile is sourced from PubChem (CID 166999374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).