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

C20H23FN5O2P — CID 170786567

IUPACethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC.Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1/C(P)=N/C(C)c1ccc(F)cc1
InChIInChI=1S/C18H17FN5O2P.C2H6/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;1-2/h3-9H,27H2,1-2H3,(H2,20,22,25,26);1-2H3/b21-17-;
InChIKeySDOQQHYNZJTJRW-BMEBGVJCSA-N
MW415.41 g/mol
LogP3.38
Rot. Bonds4

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

ethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170786567) has the molecular formula C20H23FN5O2P and a molecular weight of 415.41 g/mol. Its IUPAC name is ethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID170786567
Molecular FormulaC20H23FN5O2P
Molecular Weight415.41 g/mol
Exact Mass415.16
IUPAC Nameethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESCC.Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1/C(P)=N/C(C)c1ccc(F)cc1
InChIInChI=1S/C18H17FN5O2P.C2H6/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;1-2/h3-9H,27H2,1-2H3,(H2,20,22,25,26);1-2H3/b21-17-;
InChIKeySDOQQHYNZJTJRW-BMEBGVJCSA-N
XLogP3.38
TPSA103.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.38
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

5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 170786568
5-[6-methyl-5-[2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163394472
5-[6-methyl-5-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 162433974
5-[6-methyl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 165128795
5-[5-(6-azaspiro[3.4]octan-6-yl)-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 165128800
5-[5-[4-(hydroxymethyl)piperidin-1-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163274136
4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid
CID 53222369
5-(3,5-difluorophenyl)-1H-pyrimidine-2,4-dione
CID 53222281
5-[5-(3-cyclopropylpyrrolidin-1-yl)-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163274202
5-(2,6-difluorophenyl)-1H-pyrimidine-2,4-dione
CID 53222285
5-(2-methylsulfanylphenyl)-1H-pyrimidine-2,4-dione
CID 53222312
5-[5-[4-[(4-methoxyphenyl)methyl]-2-pyridinyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 166934799

Frequently Asked Questions

What is the IUPAC name of ethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of ethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 170786567) is ethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for ethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for ethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione is CC.Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1/C(P)=N/C(C)c1ccc(F)cc1.
What is the InChIKey of ethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is SDOQQHYNZJTJRW-BMEBGVJCSA-N. The full InChI is InChI=1S/C18H17FN5O2P.C2H6/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;1-2/h3-9H,27H2,1-2H3,(H2,20,22,25,26);1-2H3/b21-17-;.
What are the key properties of ethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione?
ethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 415.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[5-[N-[1-(4-fluorophenyl)ethyl]-C-phosphanylcarbonimidoyl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170786567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).