6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid

C19H26N4O5S — CID 88973538

IUPAC6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid
SMILESCCCCOc1c(C(=O)S)nc2n(CC(=O)N3C[C@H](C)O[C@@H](C)C3)ccn2c1=O
InChIInChI=1S/C19H26N4O5S/c1-4-5-8-27-16-15(18(26)29)20-19-21(6-7-23(19)17(16)25)11-14(24)22-9-12(2)28-13(3)10-22/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,26,29)/t12-,13-/m0/s1
InChIKeyLFGJHUDCZNQPAB-STQMWFEESA-N
MW422.51 g/mol
LogP1.38
Rot. Bonds7

About 6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid

6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid (PubChem CID 88973538) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is 6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid.

Molecular Properties

Compound Name6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid
PubChem CID88973538
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid
SMILESCCCCOc1c(C(=O)S)nc2n(CC(=O)N3C[C@H](C)O[C@@H](C)C3)ccn2c1=O
InChIInChI=1S/C19H26N4O5S/c1-4-5-8-27-16-15(18(26)29)20-19-21(6-7-23(19)17(16)25)11-14(24)22-9-12(2)28-13(3)10-22/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,26,29)/t12-,13-/m0/s1
InChIKeyLFGJHUDCZNQPAB-STQMWFEESA-N
XLogP1.38
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-butoxy-7-[5-[1-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-1-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]-2-oxoethyl]imidazo[1,2-a]pyrimidin-5-one
CID 88973523
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 58126984
methyl 3-bromo-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylate
CID 66922402
1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-7-[5-[(4-fluoro-2-methylsulfinylphenyl)methyl]-1,3-thiazol-2-yl]-6-phenylmethoxyimidazo[1,2-a]pyrimidin-5-one
CID 58126917
2-[[2-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzoic acid
CID 91147021
2-[[2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzamide
CID 58127013
7-[5-[(3-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[2-[(2S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-phenylmethoxyimidazo[1,2-a]pyrimidin-5-one
CID 163728736
5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 58126863
3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27661543
6-bromo-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]quinazolin-4-one
CID 51196186
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 30090006
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 7636710

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid?
The IUPAC name of 6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid (CID 88973538) is 6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid.
What is the SMILES notation for 6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid?
The canonical SMILES for 6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid is CCCCOc1c(C(=O)S)nc2n(CC(=O)N3C[C@H](C)O[C@@H](C)C3)ccn2c1=O.
What is the InChIKey of 6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid?
The InChIKey is LFGJHUDCZNQPAB-STQMWFEESA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-4-5-8-27-16-15(18(26)29)20-19-21(6-7-23(19)17(16)25)11-14(24)22-9-12(2)28-13(3)10-22/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,26,29)/t12-,13-/m0/s1.
What are the key properties of 6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid?
6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid has a molecular weight of 422.51 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxoimidazo[1,2-a]pyrimidine-7-carbothioic S-acid is sourced from PubChem (CID 88973538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).