1,4-dihydropyrimidin-3-ium

C4H7N2+ — CID 23116147

IUPAC1,4-dihydropyrimidin-3-ium
SMILESC1=CNC=[NH+]C1
InChIInChI=1S/C4H6N2/c1-2-5-4-6-3-1/h1-2,4H,3H2,(H,5,6)/p+1
InChIKeyOKGNMRKOGWTADH-UHFFFAOYSA-O
MW83.11 g/mol
LogP-1.79
Rot. Bonds

About 1,4-dihydropyrimidin-3-ium

1,4-dihydropyrimidin-3-ium (PubChem CID 23116147) has the molecular formula C4H7N2+ and a molecular weight of 83.11 g/mol. Its IUPAC name is 1,4-dihydropyrimidin-3-ium.

Molecular Properties

Compound Name1,4-dihydropyrimidin-3-ium
PubChem CID23116147
Molecular FormulaC4H7N2+
Molecular Weight83.11 g/mol
Exact Mass83.06
IUPAC Name1,4-dihydropyrimidin-3-ium
SMILESC1=CNC=[NH+]C1
InChIInChI=1S/C4H6N2/c1-2-5-4-6-3-1/h1-2,4H,3H2,(H,5,6)/p+1
InChIKeyOKGNMRKOGWTADH-UHFFFAOYSA-O
XLogP-1.79
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.11
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydropyrimidin-3-ium?
The IUPAC name of 1,4-dihydropyrimidin-3-ium (CID 23116147) is 1,4-dihydropyrimidin-3-ium.
What is the SMILES notation for 1,4-dihydropyrimidin-3-ium?
The canonical SMILES for 1,4-dihydropyrimidin-3-ium is C1=CNC=[NH+]C1.
What is the InChIKey of 1,4-dihydropyrimidin-3-ium?
The InChIKey is OKGNMRKOGWTADH-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2/c1-2-5-4-6-3-1/h1-2,4H,3H2,(H,5,6)/p+1.
What are the key properties of 1,4-dihydropyrimidin-3-ium?
1,4-dihydropyrimidin-3-ium has a molecular weight of 83.11 g/mol, XLogP of -1.79, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydropyrimidin-3-ium is sourced from PubChem (CID 23116147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).