1-methyl-3-propyl-2H-pyrimidin-1-ium

C8H15N2+ — CID 67276544

IUPAC1-methyl-3-propyl-2H-pyrimidin-1-ium
SMILESCCCN1C=CC=[N+](C)C1
InChIInChI=1S/C8H15N2/c1-3-5-10-7-4-6-9(2)8-10/h4,6-7H,3,5,8H2,1-2H3/q+1
InChIKeyMTGKCDNVVMKVRH-UHFFFAOYSA-N
MW139.22 g/mol
LogP0.90
Rot. Bonds2

About 1-methyl-3-propyl-2H-pyrimidin-1-ium

1-methyl-3-propyl-2H-pyrimidin-1-ium (PubChem CID 67276544) has the molecular formula C8H15N2+ and a molecular weight of 139.22 g/mol. Its IUPAC name is 1-methyl-3-propyl-2H-pyrimidin-1-ium.

Molecular Properties

Compound Name1-methyl-3-propyl-2H-pyrimidin-1-ium
PubChem CID67276544
Molecular FormulaC8H15N2+
Molecular Weight139.22 g/mol
Exact Mass139.12
IUPAC Name1-methyl-3-propyl-2H-pyrimidin-1-ium
SMILESCCCN1C=CC=[N+](C)C1
InChIInChI=1S/C8H15N2/c1-3-5-10-7-4-6-9(2)8-10/h4,6-7H,3,5,8H2,1-2H3/q+1
InChIKeyMTGKCDNVVMKVRH-UHFFFAOYSA-N
XLogP0.90
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-2H-pyrimidin-1-ium?
The IUPAC name of 1-methyl-3-propyl-2H-pyrimidin-1-ium (CID 67276544) is 1-methyl-3-propyl-2H-pyrimidin-1-ium.
What is the SMILES notation for 1-methyl-3-propyl-2H-pyrimidin-1-ium?
The canonical SMILES for 1-methyl-3-propyl-2H-pyrimidin-1-ium is CCCN1C=CC=[N+](C)C1.
What is the InChIKey of 1-methyl-3-propyl-2H-pyrimidin-1-ium?
The InChIKey is MTGKCDNVVMKVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2/c1-3-5-10-7-4-6-9(2)8-10/h4,6-7H,3,5,8H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-propyl-2H-pyrimidin-1-ium?
1-methyl-3-propyl-2H-pyrimidin-1-ium has a molecular weight of 139.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-2H-pyrimidin-1-ium is sourced from PubChem (CID 67276544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).