4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium

C11H14N3+ — CID 123919130

IUPAC4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium
SMILESCCCCc1nc(C)nc2c1=CC=[N+]=2
InChIInChI=1S/C11H14N3/c1-3-4-5-10-9-6-7-12-11(9)14-8(2)13-10/h6-7H,3-5H2,1-2H3/q+1
InChIKeyVUYJHCBXIXWXPO-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.32
Rot. Bonds3

About 4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium

4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium (PubChem CID 123919130) has the molecular formula C11H14N3+ and a molecular weight of 188.25 g/mol. Its IUPAC name is 4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium.

Molecular Properties

Compound Name4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium
PubChem CID123919130
Molecular FormulaC11H14N3+
Molecular Weight188.25 g/mol
Exact Mass188.12
IUPAC Name4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium
SMILESCCCCc1nc(C)nc2c1=CC=[N+]=2
InChIInChI=1S/C11H14N3/c1-3-4-5-10-9-6-7-12-11(9)14-8(2)13-10/h6-7H,3-5H2,1-2H3/q+1
InChIKeyVUYJHCBXIXWXPO-UHFFFAOYSA-N
XLogP-0.32
TPSA39.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-pentylimidazo[4,5-b]pyridine
CID 19012225
4,7-dimethyl-7aH-cyclopenta[d]pyrimidine
CID 118446160
2,4-Diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6-tetraene
CID 141055039
2-Methyl-4,6,7,8-tetrahydroquinazoline
CID 174603823
4,6,7,8-Tetrahydroquinazoline
CID 175263259
(4E)-4-ethylidene-5-methyl-6,7-dihydrocyclopenta[d]pyrimidine
CID 144594579

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium?
The IUPAC name of 4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium (CID 123919130) is 4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium.
What is the SMILES notation for 4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium?
The canonical SMILES for 4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium is CCCCc1nc(C)nc2c1=CC=[N+]=2.
What is the InChIKey of 4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium?
The InChIKey is VUYJHCBXIXWXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3/c1-3-4-5-10-9-6-7-12-11(9)14-8(2)13-10/h6-7H,3-5H2,1-2H3/q+1.
What are the key properties of 4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium?
4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium has a molecular weight of 188.25 g/mol, XLogP of -0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-methylpyrrolo[2,3-d]pyrimidin-7-ium is sourced from PubChem (CID 123919130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).