1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone

C17H18N4O4S — CID 1357831

IUPAC1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H18N4O4S/c1-11-15(12(2)22)16(19-7-9-25-10-8-19)18-17(26)20(11)13-3-5-14(6-4-13)21(23)24/h3-6H,7-10H2,1-2H3
InChIKeyJRSQFXLHMDFYAU-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.86
Rot. Bonds4

About 1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1357831) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1357831
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C17H18N4O4S/c1-11-15(12(2)22)16(19-7-9-25-10-8-19)18-17(26)20(11)13-3-5-14(6-4-13)21(23)24/h3-6H,7-10H2,1-2H3
InChIKeyJRSQFXLHMDFYAU-UHFFFAOYSA-N
XLogP2.86
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Acetyl-6-methyl-4-morpholin-4-yl-1-phenylpyrimidin-2-one
CID 839888
1-(6-Methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 873512
1-{4-[4-(2-Hydroxyethyl)-1-piperazinyl]-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 1491039
1-[6-Methyl-4-(4-morpholinyl)-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 2833639

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1357831) is 1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is JRSQFXLHMDFYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-11-15(12(2)22)16(19-7-9-25-10-8-19)18-17(26)20(11)13-3-5-14(6-4-13)21(23)24/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 374.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-4-morpholin-4-yl-1-(4-nitrophenyl)-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1357831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).