5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one

C19H26N4O3S — CID 135869800

IUPAC5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCn1c(O)c(/C=N/C[C@@H](c2ccc(OC)cc2)N(C)C)c(=O)[nH]c1=S
InChIInChI=1S/C19H26N4O3S/c1-5-10-23-18(25)15(17(24)21-19(23)27)11-20-12-16(22(2)3)13-6-8-14(26-4)9-7-13/h6-9,11,16,25H,5,10,12H2,1-4H3,(H,21,24,27)/b20-11+/t16-/m0/s1
InChIKeyPVHFJVWTYPYCES-YODDIOPGSA-N
MW390.51 g/mol
LogP2.75
Rot. Bonds8

About 5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one

5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 135869800) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one
PubChem CID135869800
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCn1c(O)c(/C=N/C[C@@H](c2ccc(OC)cc2)N(C)C)c(=O)[nH]c1=S
InChIInChI=1S/C19H26N4O3S/c1-5-10-23-18(25)15(17(24)21-19(23)27)11-20-12-16(22(2)3)13-6-8-14(26-4)9-7-13/h6-9,11,16,25H,5,10,12H2,1-4H3,(H,21,24,27)/b20-11+/t16-/m0/s1
InChIKeyPVHFJVWTYPYCES-YODDIOPGSA-N
XLogP2.75
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one
CID 135869799
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576
2-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-5-propoxyphenol
CID 135596420
5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 3703645
4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 135931048
4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one
CID 135885241
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride
CID 163331471
1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine
CID 95329279
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1395782
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
(3R)-3-(4-chlorophenyl)-4-[[6-hydroxy-1-(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]butanoic acid
CID 135895725

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one (CID 135869800) is 5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one is CCCn1c(O)c(/C=N/C[C@@H](c2ccc(OC)cc2)N(C)C)c(=O)[nH]c1=S.
What is the InChIKey of 5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is PVHFJVWTYPYCES-YODDIOPGSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-5-10-23-18(25)15(17(24)21-19(23)27)11-20-12-16(22(2)3)13-6-8-14(26-4)9-7-13/h6-9,11,16,25H,5,10,12H2,1-4H3,(H,21,24,27)/b20-11+/t16-/m0/s1.
What are the key properties of 5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one?
5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 390.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135869800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).