1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile

C13H17N7O2 — CID 100710657

IUPAC1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1ccc(NCCNc2c(C#N)c(=O)n(C)c(=O)n2C)n1
InChIInChI=1S/C13H17N7O2/c1-18-7-4-10(17-18)15-5-6-16-11-9(8-14)12(21)20(3)13(22)19(11)2/h4,7,16H,5-6H2,1-3H3,(H,15,17)
InChIKeyBUFARBTUTUVSKY-UHFFFAOYSA-N
MW303.33 g/mol
LogP-0.79
Rot. Bonds5

About 1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile

1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 100710657) has the molecular formula C13H17N7O2 and a molecular weight of 303.33 g/mol. Its IUPAC name is 1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID100710657
Molecular FormulaC13H17N7O2
Molecular Weight303.33 g/mol
Exact Mass303.14
IUPAC Name1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1ccc(NCCNc2c(C#N)c(=O)n(C)c(=O)n2C)n1
InChIInChI=1S/C13H17N7O2/c1-18-7-4-10(17-18)15-5-6-16-11-9(8-14)12(21)20(3)13(22)19(11)2/h4,7,16H,5-6H2,1-3H3,(H,15,17)
InChIKeyBUFARBTUTUVSKY-UHFFFAOYSA-N
XLogP-0.79
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile (CID 100710657) is 1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile is Cn1ccc(NCCNc2c(C#N)c(=O)n(C)c(=O)n2C)n1.
What is the InChIKey of 1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is BUFARBTUTUVSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O2/c1-18-7-4-10(17-18)15-5-6-16-11-9(8-14)12(21)20(3)13(22)19(11)2/h4,7,16H,5-6H2,1-3H3,(H,15,17).
What are the key properties of 1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 303.33 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 100710657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).