[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate

C16H17N3O6S — CID 19656056

IUPAC[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate
SMILESCOc1c(OC(C)=O)ccc(C2NC(=S)NC(C)=C2C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O6S/c1-7-12(8(2)20)13(18-16(26)17-7)10-5-6-11(25-9(3)21)15(24-4)14(10)19(22)23/h5-6,13H,1-4H3,(H2,17,18,26)
InChIKeyGOKNOFWASSQFPY-UHFFFAOYSA-N
MW379.39 g/mol
LogP1.91
Rot. Bonds5

About [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate

[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate (PubChem CID 19656056) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate
PubChem CID19656056
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate
SMILESCOc1c(OC(C)=O)ccc(C2NC(=S)NC(C)=C2C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O6S/c1-7-12(8(2)20)13(18-16(26)17-7)10-5-6-11(25-9(3)21)15(24-4)14(10)19(22)23/h5-6,13H,1-4H3,(H2,17,18,26)
InChIKeyGOKNOFWASSQFPY-UHFFFAOYSA-N
XLogP1.91
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 761962
[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate
CID 110529671
1-[4-(2-chloro-5-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 102324236
1-[4-(3,5-dibromo-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529661
1-[4-(2-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 2828595
[4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 110529316
methyl (4S)-4-(4-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 838219
1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 51389835
1-[4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 19579540
1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 692150
4-(2,3-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16583062
(2S)-2-[4-[(4S)-5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoic acid
CID 7462419

Frequently Asked Questions

What is the IUPAC name of [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate?
The IUPAC name of [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate (CID 19656056) is [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate.
What is the SMILES notation for [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate?
The canonical SMILES for [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate is COc1c(OC(C)=O)ccc(C2NC(=S)NC(C)=C2C(C)=O)c1[N+](=O)[O-].
What is the InChIKey of [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate?
The InChIKey is GOKNOFWASSQFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-7-12(8(2)20)13(18-16(26)17-7)10-5-6-11(25-9(3)21)15(24-4)14(10)19(22)23/h5-6,13H,1-4H3,(H2,17,18,26).
What are the key properties of [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate?
[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate has a molecular weight of 379.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxy-3-nitrophenyl] acetate is sourced from PubChem (CID 19656056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).