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

C19H26N4O3S — CID 135869799

IUPAC5-[[(2S)-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-/m1/s1
InChIKeyPVHFJVWTYPYCES-MBTVCVBTSA-N
MW390.51 g/mol
LogP2.75
Rot. Bonds8

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

5-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 135869799) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 5-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one
PubChem CID135869799
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name5-[[(2S)-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-/m1/s1
InChIKeyPVHFJVWTYPYCES-MBTVCVBTSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one (CID 135869799) is 5-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[(2S)-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-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is PVHFJVWTYPYCES-MBTVCVBTSA-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-/m1/s1.
What are the key properties of 5-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one?
5-[[(2S)-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-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135869799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).