1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium

C9H17N2+ — CID 91197435

IUPAC1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium
SMILESCC(C)C1=CC[N+](C)=CN1C
InChIInChI=1S/C9H17N2/c1-8(2)9-5-6-10(3)7-11(9)4/h5,7-8H,6H2,1-4H3/q+1
InChIKeyAIWWAVWLPLCEON-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.14
Rot. Bonds1

About 1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium

1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium (PubChem CID 91197435) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium.

Molecular Properties

Compound Name1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium
PubChem CID91197435
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium
SMILESCC(C)C1=CC[N+](C)=CN1C
InChIInChI=1S/C9H17N2/c1-8(2)9-5-6-10(3)7-11(9)4/h5,7-8H,6H2,1-4H3/q+1
InChIKeyAIWWAVWLPLCEON-UHFFFAOYSA-N
XLogP1.14
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.14
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 1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium?
The IUPAC name of 1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium (CID 91197435) is 1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium.
What is the SMILES notation for 1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium?
The canonical SMILES for 1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium is CC(C)C1=CC[N+](C)=CN1C.
What is the InChIKey of 1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium?
The InChIKey is AIWWAVWLPLCEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2/c1-8(2)9-5-6-10(3)7-11(9)4/h5,7-8H,6H2,1-4H3/q+1.
What are the key properties of 1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium?
1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium has a molecular weight of 153.25 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-propan-2-yl-4H-pyrimidin-3-ium is sourced from PubChem (CID 91197435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).