4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile

C12H11N5O2S2 — CID 89241606

IUPAC4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile
SMILESCSc1nc(CS)c(C#N)c(NN2C(=O)C=C(C)C2=O)n1
InChIInChI=1S/C12H11N5O2S2/c1-6-3-9(18)17(11(6)19)16-10-7(4-13)8(5-20)14-12(15-10)21-2/h3,20H,5H2,1-2H3,(H,14,15,16)
InChIKeyBCPLLTHVRRACDT-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.14
Rot. Bonds4

About 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile

4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile (PubChem CID 89241606) has the molecular formula C12H11N5O2S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile
PubChem CID89241606
Molecular FormulaC12H11N5O2S2
Molecular Weight321.39 g/mol
Exact Mass321.04
IUPAC Name4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile
SMILESCSc1nc(CS)c(C#N)c(NN2C(=O)C=C(C)C2=O)n1
InChIInChI=1S/C12H11N5O2S2/c1-6-3-9(18)17(11(6)19)16-10-7(4-13)8(5-20)14-12(15-10)21-2/h3,20H,5H2,1-2H3,(H,14,15,16)
InChIKeyBCPLLTHVRRACDT-UHFFFAOYSA-N
XLogP1.14
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 135955111
4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile
CID 25066085
2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 25065868
1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
CID 59803265
2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile
CID 25065451
4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile
CID 25065450
2,4,6-tris(methylsulfanyl)pyrimidine-5-carbonitrile
CID 11053865
1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 89279204
3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide
CID 145474118
4-amino-2-methyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile
CID 57237902
4-hydrazinyl-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
CID 155927418
1-(4-fluorophenyl)-6-oxo-2-pyridin-4-yl-4-(sulfanylmethyl)pyrimidine-5-carbonitrile
CID 89279138

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile (CID 89241606) is 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile is CSc1nc(CS)c(C#N)c(NN2C(=O)C=C(C)C2=O)n1.
What is the InChIKey of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile?
The InChIKey is BCPLLTHVRRACDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S2/c1-6-3-9(18)17(11(6)19)16-10-7(4-13)8(5-20)14-12(15-10)21-2/h3,20H,5H2,1-2H3,(H,14,15,16).
What are the key properties of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile?
4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile has a molecular weight of 321.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 89241606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).