2,6-dihydro-1H-pyrimidine-3-carbonitrile

C5H7N3 — CID 90772434

IUPAC2,6-dihydro-1H-pyrimidine-3-carbonitrile
SMILESN#CN1C=CCNC1
InChIInChI=1S/C5H7N3/c6-4-8-3-1-2-7-5-8/h1,3,7H,2,5H2
InChIKeyXUMLTISTAXPBRG-UHFFFAOYSA-N
MW109.13 g/mol
LogP-0.16
Rot. Bonds

About 2,6-dihydro-1H-pyrimidine-3-carbonitrile

2,6-dihydro-1H-pyrimidine-3-carbonitrile (PubChem CID 90772434) has the molecular formula C5H7N3 and a molecular weight of 109.13 g/mol. Its IUPAC name is 2,6-dihydro-1H-pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2,6-dihydro-1H-pyrimidine-3-carbonitrile
PubChem CID90772434
Molecular FormulaC5H7N3
Molecular Weight109.13 g/mol
Exact Mass109.06
IUPAC Name2,6-dihydro-1H-pyrimidine-3-carbonitrile
SMILESN#CN1C=CCNC1
InChIInChI=1S/C5H7N3/c6-4-8-3-1-2-7-5-8/h1,3,7H,2,5H2
InChIKeyXUMLTISTAXPBRG-UHFFFAOYSA-N
XLogP-0.16
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dihydro-1H-pyrimidine-3-carbonitrile?
The IUPAC name of 2,6-dihydro-1H-pyrimidine-3-carbonitrile (CID 90772434) is 2,6-dihydro-1H-pyrimidine-3-carbonitrile.
What is the SMILES notation for 2,6-dihydro-1H-pyrimidine-3-carbonitrile?
The canonical SMILES for 2,6-dihydro-1H-pyrimidine-3-carbonitrile is N#CN1C=CCNC1.
What is the InChIKey of 2,6-dihydro-1H-pyrimidine-3-carbonitrile?
The InChIKey is XUMLTISTAXPBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3/c6-4-8-3-1-2-7-5-8/h1,3,7H,2,5H2.
What are the key properties of 2,6-dihydro-1H-pyrimidine-3-carbonitrile?
2,6-dihydro-1H-pyrimidine-3-carbonitrile has a molecular weight of 109.13 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydro-1H-pyrimidine-3-carbonitrile is sourced from PubChem (CID 90772434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).