2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile

C12H13N5O — CID 123767517

IUPAC2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile
SMILESCCc1c(-c2ccco2)ncnc1N(N)CC#N
InChIInChI=1S/C12H13N5O/c1-2-9-11(10-4-3-7-18-10)15-8-16-12(9)17(14)6-5-13/h3-4,7-8H,2,6,14H2,1H3
InChIKeyQXDSEUDWWDJJMR-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.50
Rot. Bonds4

About 2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile

2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile (PubChem CID 123767517) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile
PubChem CID123767517
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile
SMILESCCc1c(-c2ccco2)ncnc1N(N)CC#N
InChIInChI=1S/C12H13N5O/c1-2-9-11(10-4-3-7-18-10)15-8-16-12(9)17(14)6-5-13/h3-4,7-8H,2,6,14H2,1H3
InChIKeyQXDSEUDWWDJJMR-UHFFFAOYSA-N
XLogP1.50
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile (CID 123767517) is 2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile is CCc1c(-c2ccco2)ncnc1N(N)CC#N.
What is the InChIKey of 2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is QXDSEUDWWDJJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-2-9-11(10-4-3-7-18-10)15-8-16-12(9)17(14)6-5-13/h3-4,7-8H,2,6,14H2,1H3.
What are the key properties of 2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile?
2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[5-ethyl-6-(furan-2-yl)pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 123767517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).