2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile

C14H12N4O2 — CID 116975600

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile
SMILESN#CCNc1ncc(-c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C14H12N4O2/c15-3-4-16-14-17-8-11(9-18-14)10-1-2-12-13(7-10)20-6-5-19-12/h1-2,7-9H,4-6H2,(H,16,17,18)
InChIKeyFBZREEKZIAKUGQ-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.85
Rot. Bonds3

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile

2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile (PubChem CID 116975600) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile
PubChem CID116975600
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile
SMILESN#CCNc1ncc(-c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C14H12N4O2/c15-3-4-16-14-17-8-11(9-18-14)10-1-2-12-13(7-10)20-6-5-19-12/h1-2,7-9H,4-6H2,(H,16,17,18)
InChIKeyFBZREEKZIAKUGQ-UHFFFAOYSA-N
XLogP1.85
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-propan-2-ylpyrimidin-2-amine
CID 116977203
2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridinyl]acetonitrile
CID 117001960
2-[[5-(4-butan-2-ylphenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975607
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 43651418
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975653
2-[(5-thiophen-2-ylpyrimidin-2-yl)amino]acetonitrile
CID 116975584
2-[(5-ethylpyrimidin-2-yl)amino]acetonitrile
CID 116975578
3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile
CID 116975700
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
2-[[6-(2,3-dihydro-1-benzofuran-5-yl)pyridazin-3-yl]amino]acetonitrile
CID 116971877

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile (CID 116975600) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile is N#CCNc1ncc(-c2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile?
The InChIKey is FBZREEKZIAKUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-3-4-16-14-17-8-11(9-18-14)10-1-2-12-13(7-10)20-6-5-19-12/h1-2,7-9H,4-6H2,(H,16,17,18).
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile?
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile has a molecular weight of 268.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]amino]acetonitrile is sourced from PubChem (CID 116975600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).