(4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide

C16H13N5O2 — CID 657790

IUPAC(4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide
SMILESCc1cc(C)nc(N(C#N)CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C16H13N5O2/c1-10-7-11(2)19-16(18-10)20(8-17)9-21-14(22)12-5-3-4-6-13(12)15(21)23/h3-7H,9H2,1-2H3
InChIKeyYOGFVGBUYIWYKO-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.63
Rot. Bonds3

About (4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide

(4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide (PubChem CID 657790) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide
PubChem CID657790
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name(4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide
SMILESCc1cc(C)nc(N(C#N)CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C16H13N5O2/c1-10-7-11(2)19-16(18-10)20(8-17)9-21-14(22)12-5-3-4-6-13(12)15(21)23/h3-7H,9H2,1-2H3
InChIKeyYOGFVGBUYIWYKO-UHFFFAOYSA-N
XLogP1.63
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide?
The IUPAC name of (4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide (CID 657790) is (4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide.
What is the SMILES notation for (4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide?
The canonical SMILES for (4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide is Cc1cc(C)nc(N(C#N)CN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of (4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide?
The InChIKey is YOGFVGBUYIWYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-10-7-11(2)19-16(18-10)20(8-17)9-21-14(22)12-5-3-4-6-13(12)15(21)23/h3-7H,9H2,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide?
(4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide has a molecular weight of 307.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide is sourced from PubChem (CID 657790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).