1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione

C12H11N5O2S — CID 59803265

IUPAC1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
SMILES[C-]#[N+]c1c(NN2C(=O)C=C(C)C2=O)nc(C)nc1SC
InChIInChI=1S/C12H11N5O2S/c1-6-5-8(18)17(12(6)19)16-10-9(13-3)11(20-4)15-7(2)14-10/h5H,1-2,4H3,(H,14,15,16)
InChIKeyIOCPXDAXWPCUGH-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.70
Rot. Bonds3

About 1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione

1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione (PubChem CID 59803265) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
PubChem CID59803265
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
SMILES[C-]#[N+]c1c(NN2C(=O)C=C(C)C2=O)nc(C)nc1SC
InChIInChI=1S/C12H11N5O2S/c1-6-5-8(18)17(12(6)19)16-10-9(13-3)11(20-4)15-7(2)14-10/h5H,1-2,4H3,(H,14,15,16)
InChIKeyIOCPXDAXWPCUGH-UHFFFAOYSA-N
XLogP1.70
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione (CID 59803265) is 1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione is [C-]#[N+]c1c(NN2C(=O)C=C(C)C2=O)nc(C)nc1SC.
What is the InChIKey of 1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The InChIKey is IOCPXDAXWPCUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-6-5-8(18)17(12(6)19)16-10-9(13-3)11(20-4)15-7(2)14-10/h5H,1-2,4H3,(H,14,15,16).
What are the key properties of 1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione?
1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione has a molecular weight of 289.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 59803265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).