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

C22H19N5O2S — CID 25065451

IUPAC2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile
SMILESCSC1=NC(C)(c2cccc3ccccc23)NC(NN2C(=O)C=C(C)C2=O)=C1C#N
InChIInChI=1S/C22H19N5O2S/c1-13-11-18(28)27(21(13)29)26-19-16(12-23)20(30-3)25-22(2,24-19)17-10-6-8-14-7-4-5-9-15(14)17/h4-11,24,26H,1-3H3
InChIKeyQDHZNCKPQUFZRF-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.93
Rot. Bonds3

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

2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 25065451) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile
PubChem CID25065451
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile
SMILESCSC1=NC(C)(c2cccc3ccccc23)NC(NN2C(=O)C=C(C)C2=O)=C1C#N
InChIInChI=1S/C22H19N5O2S/c1-13-11-18(28)27(21(13)29)26-19-16(12-23)20(30-3)25-22(2,24-19)17-10-6-8-14-7-4-5-9-15(14)17/h4-11,24,26H,1-3H3
InChIKeyQDHZNCKPQUFZRF-UHFFFAOYSA-N
XLogP2.93
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile (CID 25065451) is 2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile is CSC1=NC(C)(c2cccc3ccccc23)NC(NN2C(=O)C=C(C)C2=O)=C1C#N.
What is the InChIKey of 2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is QDHZNCKPQUFZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-13-11-18(28)27(21(13)29)26-19-16(12-23)20(30-3)25-22(2,24-19)17-10-6-8-14-7-4-5-9-15(14)17/h4-11,24,26H,1-3H3.
What are the key properties of 2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile?
2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 417.49 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-4-methylsulfanyl-2-naphthalen-1-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 25065451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).