1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium

C10H20N3+ — CID 59325854

IUPAC1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium
SMILESCN1CCC[N+](C)=C1N1CCCC1
InChIInChI=1S/C10H20N3/c1-11-6-5-7-12(2)10(11)13-8-3-4-9-13/h3-9H2,1-2H3/q+1
InChIKeyHDLRWZZTTOPPGE-UHFFFAOYSA-N
MW182.29 g/mol
LogP0.42
Rot. Bonds

About 1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium

1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium (PubChem CID 59325854) has the molecular formula C10H20N3+ and a molecular weight of 182.29 g/mol. Its IUPAC name is 1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium
PubChem CID59325854
Molecular FormulaC10H20N3+
Molecular Weight182.29 g/mol
Exact Mass182.17
IUPAC Name1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium
SMILESCN1CCC[N+](C)=C1N1CCCC1
InChIInChI=1S/C10H20N3/c1-11-6-5-7-12(2)10(11)13-8-3-4-9-13/h3-9H2,1-2H3/q+1
InChIKeyHDLRWZZTTOPPGE-UHFFFAOYSA-N
XLogP0.42
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium?
The IUPAC name of 1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium (CID 59325854) is 1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium.
What is the SMILES notation for 1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium?
The canonical SMILES for 1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium is CN1CCC[N+](C)=C1N1CCCC1.
What is the InChIKey of 1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium?
The InChIKey is HDLRWZZTTOPPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N3/c1-11-6-5-7-12(2)10(11)13-8-3-4-9-13/h3-9H2,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium?
1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium has a molecular weight of 182.29 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium is sourced from PubChem (CID 59325854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).