1-methyl-1,6-dihydropyrimidin-1-ium

C5H9N2+ — CID 173163553

IUPAC1-methyl-1,6-dihydropyrimidin-1-ium
SMILESC[NH+]1C=NC=CC1
InChIInChI=1S/C5H8N2/c1-7-4-2-3-6-5-7/h2-3,5H,4H2,1H3/p+1
InChIKeyULKORZDAAIOKRE-UHFFFAOYSA-O
MW97.14 g/mol
LogP-0.94
Rot. Bonds

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

1-methyl-1,6-dihydropyrimidin-1-ium (PubChem CID 173163553) has the molecular formula C5H9N2+ and a molecular weight of 97.14 g/mol. Its IUPAC name is 1-methyl-1,6-dihydropyrimidin-1-ium.

Molecular Properties

Compound Name1-methyl-1,6-dihydropyrimidin-1-ium
PubChem CID173163553
Molecular FormulaC5H9N2+
Molecular Weight97.14 g/mol
Exact Mass97.08
IUPAC Name1-methyl-1,6-dihydropyrimidin-1-ium
SMILESC[NH+]1C=NC=CC1
InChIInChI=1S/C5H8N2/c1-7-4-2-3-6-5-7/h2-3,5H,4H2,1H3/p+1
InChIKeyULKORZDAAIOKRE-UHFFFAOYSA-O
XLogP-0.94
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.14
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,6-dihydropyrimidin-1-ium?
The IUPAC name of 1-methyl-1,6-dihydropyrimidin-1-ium (CID 173163553) is 1-methyl-1,6-dihydropyrimidin-1-ium.
What is the SMILES notation for 1-methyl-1,6-dihydropyrimidin-1-ium?
The canonical SMILES for 1-methyl-1,6-dihydropyrimidin-1-ium is C[NH+]1C=NC=CC1.
What is the InChIKey of 1-methyl-1,6-dihydropyrimidin-1-ium?
The InChIKey is ULKORZDAAIOKRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2/c1-7-4-2-3-6-5-7/h2-3,5H,4H2,1H3/p+1.
What are the key properties of 1-methyl-1,6-dihydropyrimidin-1-ium?
1-methyl-1,6-dihydropyrimidin-1-ium has a molecular weight of 97.14 g/mol, XLogP of -0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,6-dihydropyrimidin-1-ium is sourced from PubChem (CID 173163553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).