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

C17H13N5O3S — CID 135955111

IUPAC2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(O)cc2)nc(NN2C(=O)C=C(C)C2=O)c1C#N
InChIInChI=1S/C17H13N5O3S/c1-9-7-13(24)22(17(9)25)21-15-12(8-18)16(26-2)20-14(19-15)10-3-5-11(23)6-4-10/h3-7,23H,1-2H3,(H,19,20,21)
InChIKeyMNJMGQLDGYSJCC-UHFFFAOYSA-N
MW367.39 g/mol
LogP2.08
Rot. Bonds4

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

2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 135955111) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID135955111
Molecular FormulaC17H13N5O3S
Molecular Weight367.39 g/mol
Exact Mass367.07
IUPAC Name2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(O)cc2)nc(NN2C(=O)C=C(C)C2=O)c1C#N
InChIInChI=1S/C17H13N5O3S/c1-9-7-13(24)22(17(9)25)21-15-12(8-18)16(26-2)20-14(19-15)10-3-5-11(23)6-4-10/h3-7,23H,1-2H3,(H,19,20,21)
InChIKeyMNJMGQLDGYSJCC-UHFFFAOYSA-N
XLogP2.08
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 25065868
4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile
CID 25066085
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-(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
3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid
CID 145474125
3-[5-cyano-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-sulfanylidene-1H-pyrimidin-2-yl]benzenesulfonamide
CID 145474118
2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile
CID 25065451
3-methyl-1-[(2-pyridin-4-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]pyrrole-2,5-dione
CID 71166713
4-amino-5-methyl-2-methylsulfanyl-7-oxo-8H-1,8-naphthyridine-3-carbonitrile
CID 139236400

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile (CID 135955111) is 2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(-c2ccc(O)cc2)nc(NN2C(=O)C=C(C)C2=O)c1C#N.
What is the InChIKey of 2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is MNJMGQLDGYSJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S/c1-9-7-13(24)22(17(9)25)21-15-12(8-18)16(26-2)20-14(19-15)10-3-5-11(23)6-4-10/h3-7,23H,1-2H3,(H,19,20,21).
What are the key properties of 2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 367.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 135955111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).