2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile

C17H12ClN5O2S — CID 25065868

IUPAC2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2Cl)nc(NN2C(=O)C=C(C)C2=O)c1C#N
InChIInChI=1S/C17H12ClN5O2S/c1-9-7-13(24)23(17(9)25)22-15-11(8-19)16(26-2)21-14(20-15)10-5-3-4-6-12(10)18/h3-7H,1-2H3,(H,20,21,22)
InChIKeyXQOKUDIIJXOBKC-UHFFFAOYSA-N
MW385.84 g/mol
LogP3.03
Rot. Bonds4

About 2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile

2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 25065868) has the molecular formula C17H12ClN5O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID25065868
Molecular FormulaC17H12ClN5O2S
Molecular Weight385.84 g/mol
Exact Mass385.04
IUPAC Name2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2Cl)nc(NN2C(=O)C=C(C)C2=O)c1C#N
InChIInChI=1S/C17H12ClN5O2S/c1-9-7-13(24)23(17(9)25)22-15-11(8-19)16(26-2)21-14(20-15)10-5-3-4-6-12(10)18/h3-7H,1-2H3,(H,20,21,22)
InChIKeyXQOKUDIIJXOBKC-UHFFFAOYSA-N
XLogP3.03
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile
CID 25066085
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
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
3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide
CID 145474118
4-(3-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584512
4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590100
3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid
CID 145474125
2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 834813
1-[[2-(4-fluorophenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 24898492

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile (CID 25065868) is 2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2Cl)nc(NN2C(=O)C=C(C)C2=O)c1C#N.
What is the InChIKey of 2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is XQOKUDIIJXOBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2S/c1-9-7-13(24)23(17(9)25)22-15-11(8-19)16(26-2)21-14(20-15)10-5-3-4-6-12(10)18/h3-7H,1-2H3,(H,20,21,22).
What are the key properties of 2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 385.84 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 25065868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).