6-methyl-1,4-dihydropyrimidin-3-ium

C5H9N2+ — CID 147422557

IUPAC6-methyl-1,4-dihydropyrimidin-3-ium
SMILESCC1=CC[NH+]=CN1
InChIInChI=1S/C5H8N2/c1-5-2-3-6-4-7-5/h2,4H,3H2,1H3,(H,6,7)/p+1
InChIKeyDSTSUIHWLZXFOI-UHFFFAOYSA-O
MW97.14 g/mol
LogP-1.40
Rot. Bonds

About 6-methyl-1,4-dihydropyrimidin-3-ium

6-methyl-1,4-dihydropyrimidin-3-ium (PubChem CID 147422557) has the molecular formula C5H9N2+ and a molecular weight of 97.14 g/mol. Its IUPAC name is 6-methyl-1,4-dihydropyrimidin-3-ium.

Molecular Properties

Compound Name6-methyl-1,4-dihydropyrimidin-3-ium
PubChem CID147422557
Molecular FormulaC5H9N2+
Molecular Weight97.14 g/mol
Exact Mass97.08
IUPAC Name6-methyl-1,4-dihydropyrimidin-3-ium
SMILESCC1=CC[NH+]=CN1
InChIInChI=1S/C5H8N2/c1-5-2-3-6-4-7-5/h2,4H,3H2,1H3,(H,6,7)/p+1
InChIKeyDSTSUIHWLZXFOI-UHFFFAOYSA-O
XLogP-1.40
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.14
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,4-dihydropyrimidin-3-ium?
The IUPAC name of 6-methyl-1,4-dihydropyrimidin-3-ium (CID 147422557) is 6-methyl-1,4-dihydropyrimidin-3-ium.
What is the SMILES notation for 6-methyl-1,4-dihydropyrimidin-3-ium?
The canonical SMILES for 6-methyl-1,4-dihydropyrimidin-3-ium is CC1=CC[NH+]=CN1.
What is the InChIKey of 6-methyl-1,4-dihydropyrimidin-3-ium?
The InChIKey is DSTSUIHWLZXFOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2/c1-5-2-3-6-4-7-5/h2,4H,3H2,1H3,(H,6,7)/p+1.
What are the key properties of 6-methyl-1,4-dihydropyrimidin-3-ium?
6-methyl-1,4-dihydropyrimidin-3-ium has a molecular weight of 97.14 g/mol, XLogP of -1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,4-dihydropyrimidin-3-ium is sourced from PubChem (CID 147422557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).