4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile

C18H15N5O2S — CID 25065450

IUPAC4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)nc(NN2C(=O)C(C)=C(C)C2=O)c1C#N
InChIInChI=1S/C18H15N5O2S/c1-10-11(2)18(25)23(17(10)24)22-15-13(9-19)16(26-3)21-14(20-15)12-7-5-4-6-8-12/h4-8H,1-3H3,(H,20,21,22)
InChIKeyRIIORRCOSJAHBW-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.77
Rot. Bonds4

About 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile

4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile (PubChem CID 25065450) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile
PubChem CID25065450
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)nc(NN2C(=O)C(C)=C(C)C2=O)c1C#N
InChIInChI=1S/C18H15N5O2S/c1-10-11(2)18(25)23(17(10)24)22-15-13(9-19)16(26-3)21-14(20-15)12-7-5-4-6-8-12/h4-8H,1-3H3,(H,20,21,22)
InChIKeyRIIORRCOSJAHBW-UHFFFAOYSA-N
XLogP2.77
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
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 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile (CID 25065450) is 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)nc(NN2C(=O)C(C)=C(C)C2=O)c1C#N.
What is the InChIKey of 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile?
The InChIKey is RIIORRCOSJAHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S/c1-10-11(2)18(25)23(17(10)24)22-15-13(9-19)16(26-3)21-14(20-15)12-7-5-4-6-8-12/h4-8H,1-3H3,(H,20,21,22).
What are the key properties of 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile?
4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 365.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 25065450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).