5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate

C22H24N4O4S — CID 45257995

IUPAC5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate
SMILESCCOC(=O)C(C(c1ccccc1)c1c([O-])[nH]c(=S)[nH]c1=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-30-21(29)18(26-12-10-15(11-13-26)25(2)3)16(14-8-6-5-7-9-14)17-19(27)23-22(31)24-20(17)28/h5-13,16,18H,4H2,1-3H3,(H2-,23,24,27,28,31)
InChIKeyISBGMWNLQGJAIN-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.80
Rot. Bonds7

About 5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate

5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate (PubChem CID 45257995) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate.

Molecular Properties

Compound Name5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate
PubChem CID45257995
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate
SMILESCCOC(=O)C(C(c1ccccc1)c1c([O-])[nH]c(=S)[nH]c1=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-30-21(29)18(26-12-10-15(11-13-26)25(2)3)16(14-8-6-5-7-9-14)17-19(27)23-22(31)24-20(17)28/h5-13,16,18H,4H2,1-3H3,(H2-,23,24,27,28,31)
InChIKeyISBGMWNLQGJAIN-UHFFFAOYSA-N
XLogP1.80
TPSA105.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate
CID 102110624
diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate
CID 123807002
5-[(R)-(3-hydroxy-5-methyl-1H-pyrazol-2-ium-4-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate
CID 127036154
ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
CID 113338798
5-[2-(3-benzylbenzimidazol-3-ium-1-yl)-3-ethoxy-1-(4-methylphenyl)-3-oxopropyl]-2,4-dioxo-1H-pyrimidin-6-olate
CID 56930943
ethyl 2-[2-(dimethylamino)ethoxy]-2-phenylacetate
CID 171986152
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
N-[2-(dimethylamino)ethyl]-2-phenoxy-2-phenyl-N-propylacetamide
CID 71880422
5-benzhydryl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 2836478
ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate
CID 102489421
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate?
The IUPAC name of 5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate (CID 45257995) is 5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate.
What is the SMILES notation for 5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate?
The canonical SMILES for 5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate is CCOC(=O)C(C(c1ccccc1)c1c([O-])[nH]c(=S)[nH]c1=O)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of 5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate?
The InChIKey is ISBGMWNLQGJAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-4-30-21(29)18(26-12-10-15(11-13-26)25(2)3)16(14-8-6-5-7-9-14)17-19(27)23-22(31)24-20(17)28/h5-13,16,18H,4H2,1-3H3,(H2-,23,24,27,28,31).
What are the key properties of 5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate?
5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate has a molecular weight of 440.53 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-ethoxy-3-oxo-1-phenylpropyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate is sourced from PubChem (CID 45257995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).