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

C21H15N5O2S — CID 25066085

IUPAC4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc3ccccc23)nc(NN2C(=O)C=C(C)C2=O)c1C#N
InChIInChI=1S/C21H15N5O2S/c1-12-10-17(27)26(21(12)28)25-19-16(11-22)20(29-2)24-18(23-19)15-9-5-7-13-6-3-4-8-14(13)15/h3-10H,1-2H3,(H,23,24,25)
InChIKeyGXGHPLKLSXWHQO-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.53
Rot. Bonds4

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

4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile (PubChem CID 25066085) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile
PubChem CID25066085
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc3ccccc23)nc(NN2C(=O)C=C(C)C2=O)c1C#N
InChIInChI=1S/C21H15N5O2S/c1-12-10-17(27)26(21(12)28)25-19-16(11-22)20(29-2)24-18(23-19)15-9-5-7-13-6-3-4-8-14(13)15/h3-10H,1-2H3,(H,23,24,25)
InChIKeyGXGHPLKLSXWHQO-UHFFFAOYSA-N
XLogP3.53
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile 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

2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 25065868
2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 135955111
4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile
CID 25065450
4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-methylsulfanyl-6-(sulfanylmethyl)pyrimidine-5-carbonitrile
CID 89241606
2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile
CID 25065451
1-[(5-isocyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)amino]-3-methylpyrrole-2,5-dione
CID 59803265
3-methyl-1-[(2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione
CID 15435237
3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide
CID 145474118
N-ethyl-5,6-dimethyl-2-naphthalen-1-ylpyrimidin-4-amine
CID 63486132
3-methyl-1-(2-methylnaphthalen-1-yl)pyrrole-2,5-dione
CID 166071088
6,7-dimethyl-3-naphthalen-1-ylnaphthalene-2-carbonitrile
CID 102235920
6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile
CID 13352866

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile (CID 25066085) is 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile is CSc1nc(-c2cccc3ccccc23)nc(NN2C(=O)C=C(C)C2=O)c1C#N.
What is the InChIKey of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile?
The InChIKey is GXGHPLKLSXWHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S/c1-12-10-17(27)26(21(12)28)25-19-16(11-22)20(29-2)24-18(23-19)15-9-5-7-13-6-3-4-8-14(13)15/h3-10H,1-2H3,(H,23,24,25).
What are the key properties of 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile?
4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile has a molecular weight of 401.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 25066085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).