1H-pyrimidine-4,6-dicarbonitrile

C6H2N4 — CID 176525719

IUPAC1H-pyrimidine-4,6-dicarbonitrile
SMILESN#CC1=C=C(C#N)NC=N1
InChIInChI=1S/C6H2N4/c7-2-5-1-6(3-8)10-4-9-5/h4H,(H,9,10)
InChIKeyAICWVVXRKLGWJN-UHFFFAOYSA-N
MW130.11 g/mol
LogP0.03
Rot. Bonds

About 1H-pyrimidine-4,6-dicarbonitrile

1H-pyrimidine-4,6-dicarbonitrile (PubChem CID 176525719) has the molecular formula C6H2N4 and a molecular weight of 130.11 g/mol. Its IUPAC name is 1H-pyrimidine-4,6-dicarbonitrile.

Molecular Properties

Compound Name1H-pyrimidine-4,6-dicarbonitrile
PubChem CID176525719
Molecular FormulaC6H2N4
Molecular Weight130.11 g/mol
Exact Mass130.03
IUPAC Name1H-pyrimidine-4,6-dicarbonitrile
SMILESN#CC1=C=C(C#N)NC=N1
InChIInChI=1S/C6H2N4/c7-2-5-1-6(3-8)10-4-9-5/h4H,(H,9,10)
InChIKeyAICWVVXRKLGWJN-UHFFFAOYSA-N
XLogP0.03
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.11
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrimidine-4,6-dicarbonitrile?
The IUPAC name of 1H-pyrimidine-4,6-dicarbonitrile (CID 176525719) is 1H-pyrimidine-4,6-dicarbonitrile.
What is the SMILES notation for 1H-pyrimidine-4,6-dicarbonitrile?
The canonical SMILES for 1H-pyrimidine-4,6-dicarbonitrile is N#CC1=C=C(C#N)NC=N1.
What is the InChIKey of 1H-pyrimidine-4,6-dicarbonitrile?
The InChIKey is AICWVVXRKLGWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N4/c7-2-5-1-6(3-8)10-4-9-5/h4H,(H,9,10).
What are the key properties of 1H-pyrimidine-4,6-dicarbonitrile?
1H-pyrimidine-4,6-dicarbonitrile has a molecular weight of 130.11 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimidine-4,6-dicarbonitrile is sourced from PubChem (CID 176525719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).