3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium

C11H15N2+ — CID 139176407

IUPAC3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESC[N+]1=C(c2ccccc2)NCCC1
InChIInChI=1S/C11H14N2/c1-13-9-5-8-12-11(13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/p+1
InChIKeyVVVNETWYMZMQMK-UHFFFAOYSA-O
MW175.26 g/mol
LogP1.07
Rot. Bonds1

About 3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium

3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium (PubChem CID 139176407) has the molecular formula C11H15N2+ and a molecular weight of 175.26 g/mol. Its IUPAC name is 3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium.

Molecular Properties

Compound Name3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium
PubChem CID139176407
Molecular FormulaC11H15N2+
Molecular Weight175.26 g/mol
Exact Mass175.12
IUPAC Name3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium
SMILESC[N+]1=C(c2ccccc2)NCCC1
InChIInChI=1S/C11H14N2/c1-13-9-5-8-12-11(13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/p+1
InChIKeyVVVNETWYMZMQMK-UHFFFAOYSA-O
XLogP1.07
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
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 3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium?
The IUPAC name of 3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium (CID 139176407) is 3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium.
What is the SMILES notation for 3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium?
The canonical SMILES for 3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium is C[N+]1=C(c2ccccc2)NCCC1.
What is the InChIKey of 3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium?
The InChIKey is VVVNETWYMZMQMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N2/c1-13-9-5-8-12-11(13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/p+1.
What are the key properties of 3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium?
3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium has a molecular weight of 175.26 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-1,4,5,6-tetrahydropyrimidin-3-ium is sourced from PubChem (CID 139176407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).