methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C19H24N4O4S — CID 135780681

IUPACmethyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(C)Cc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C19H24N4O4S/c1-22(2)15-7-5-13(6-8-15)11-23(3)17(25)12-28-19-20-14(9-16(24)21-19)10-18(26)27-4/h5-9H,10-12H2,1-4H3,(H,20,21,24)
InChIKeyZQURHKAPKOGKDQ-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.30
Rot. Bonds8

About methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135780681) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135780681
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Namemethyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(C)Cc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C19H24N4O4S/c1-22(2)15-7-5-13(6-8-15)11-23(3)17(25)12-28-19-20-14(9-16(24)21-19)10-18(26)27-4/h5-9H,10-12H2,1-4H3,(H,20,21,24)
InChIKeyZQURHKAPKOGKDQ-UHFFFAOYSA-N
XLogP1.30
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135794521
methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
methyl 2-[2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780507
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597086
methyl 2-[6-oxo-2-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135689733
methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734663
methyl 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780502
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596918
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide
CID 136615685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135780681) is methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(C)Cc2ccc(N(C)C)cc2)n1.
What is the InChIKey of methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is ZQURHKAPKOGKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-22(2)15-7-5-13(6-8-15)11-23(3)17(25)12-28-19-20-14(9-16(24)21-19)10-18(26)27-4/h5-9H,10-12H2,1-4H3,(H,20,21,24).
What are the key properties of methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 404.49 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).