3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile

C12H12N4O — CID 116975727

IUPAC3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile
SMILESCc1ccc(-c2cnc(NCCC#N)nc2)o1
InChIInChI=1S/C12H12N4O/c1-9-3-4-11(17-9)10-7-15-12(16-8-10)14-6-2-5-13/h3-4,7-8H,2,6H2,1H3,(H,14,15,16)
InChIKeyOGWARSRKIGRCOL-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.37
Rot. Bonds4

About 3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile

3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile (PubChem CID 116975727) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile
PubChem CID116975727
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile
SMILESCc1ccc(-c2cnc(NCCC#N)nc2)o1
InChIInChI=1S/C12H12N4O/c1-9-3-4-11(17-9)10-7-15-12(16-8-10)14-6-2-5-13/h3-4,7-8H,2,6H2,1H3,(H,14,15,16)
InChIKeyOGWARSRKIGRCOL-UHFFFAOYSA-N
XLogP2.37
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propan-1-ol
CID 116975077
1-N-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]butane-1,3-diamine
CID 116974564
2-methyl-1-N-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]propane-1,2-diamine
CID 116974395
1-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propan-2-one
CID 116975894
3-[(5-propan-2-ylpyrimidin-2-yl)amino]propanenitrile
CID 116975684
3-(pyrimidin-2-ylamino)propanenitrile
CID 131130388
3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile
CID 116975700
N,N'-dimethyl-N'-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]ethane-1,2-diamine
CID 116977334
2-[[5-(2-methylphenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975653
3-[[4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]propanenitrile
CID 59564758
N-methyl-N'-[5-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine
CID 116974445
2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]acetonitrile
CID 116975593

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile?
The IUPAC name of 3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile (CID 116975727) is 3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile is Cc1ccc(-c2cnc(NCCC#N)nc2)o1.
What is the InChIKey of 3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile?
The InChIKey is OGWARSRKIGRCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-9-3-4-11(17-9)10-7-15-12(16-8-10)14-6-2-5-13/h3-4,7-8H,2,6H2,1H3,(H,14,15,16).
What are the key properties of 3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile?
3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile has a molecular weight of 228.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-methylfuran-2-yl)pyrimidin-2-yl]amino]propanenitrile is sourced from PubChem (CID 116975727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).