5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione

C18H17FN5O2P — CID 170786568

IUPAC5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1/C(P)=N/C(C)c1ccc(F)cc1
InChIInChI=1S/C18H17FN5O2P/c1-9(11-3-5-12(19)6-4-11)21-17(27)13-7-15(24-23-10(13)2)14-8-20-18(26)22-16(14)25/h3-9H,27H2,1-2H3,(H2,20,22,25,26)/b21-17-
InChIKeyBKFFOUTXDUPQEC-FXBPSFAMSA-N
MW385.34 g/mol
LogP2.35
Rot. Bonds4

About 5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170786568) has the molecular formula C18H17FN5O2P and a molecular weight of 385.34 g/mol. Its IUPAC name is 5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID170786568
Molecular FormulaC18H17FN5O2P
Molecular Weight385.34 g/mol
Exact Mass385.11
IUPAC Name5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1/C(P)=N/C(C)c1ccc(F)cc1
InChIInChI=1S/C18H17FN5O2P/c1-9(11-3-5-12(19)6-4-11)21-17(27)13-7-15(24-23-10(13)2)14-8-20-18(26)22-16(14)25/h3-9H,27H2,1-2H3,(H2,20,22,25,26)/b21-17-
InChIKeyBKFFOUTXDUPQEC-FXBPSFAMSA-N
XLogP2.35
TPSA103.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Ly-3475070
CID 152262911
5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 147966732
5-[5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 148154904
5-[6-methyl-5-[(1S,2S)-2-(2-methylpropyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 148751533
5-[5-[(1S,2S)-2-(1,1-difluoroethyl)cyclopropyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 149544247
5-[5-[(1S,2S)-2-ethylcyclopropyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 151926369
5-[5-[(2S)-2-(difluoromethyl)cyclopropyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 147966731
5-[5-[2-(2-fluoroethyl)cyclopropyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 148154903
5-[5-[2-(difluoromethyl)cyclopropyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 150594413
5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(3-methylbut-1-ynyl)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163289233
5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163289234
5-[5-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-prop-1-ynylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163289245

Frequently Asked Questions

What is the IUPAC name of 5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 170786568) is 5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione is Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1/C(P)=N/C(C)c1ccc(F)cc1.
What is the InChIKey of 5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is BKFFOUTXDUPQEC-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H17FN5O2P/c1-9(11-3-5-12(19)6-4-11)21-17(27)13-7-15(24-23-10(13)2)14-8-20-18(26)22-16(14)25/h3-9H,27H2,1-2H3,(H2,20,22,25,26)/b21-17-.
What are the key properties of 5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 385.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170786568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).