4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine

C15H21N4+ — CID 3938007

IUPAC4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine
SMILESCCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1
InChIInChI=1S/C15H20N4/c1-5-19(13-9-7-6-8-10-13)15-11-14(16-3)18(4)12(2)17-15/h6-11H,5H2,1-4H3/p+1
InChIKeyJABSKGQQWUDVRU-UHFFFAOYSA-O
MW257.36 g/mol
LogP2.41
Rot. Bonds4

About 4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine

4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine (PubChem CID 3938007) has the molecular formula C15H21N4+ and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine
PubChem CID3938007
Molecular FormulaC15H21N4+
Molecular Weight257.36 g/mol
Exact Mass257.18
IUPAC Name4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine
SMILESCCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1
InChIInChI=1S/C15H20N4/c1-5-19(13-9-7-6-8-10-13)15-11-14(16-3)18(4)12(2)17-15/h6-11H,5H2,1-4H3/p+1
InChIKeyJABSKGQQWUDVRU-UHFFFAOYSA-O
XLogP2.41
TPSA32.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine?
The IUPAC name of 4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine (CID 3938007) is 4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine?
The canonical SMILES for 4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine is CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1.
What is the InChIKey of 4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine?
The InChIKey is JABSKGQQWUDVRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4/c1-5-19(13-9-7-6-8-10-13)15-11-14(16-3)18(4)12(2)17-15/h6-11H,5H2,1-4H3/p+1.
What are the key properties of 4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine?
4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine has a molecular weight of 257.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-N,1,2-trimethyl-4-N-phenylpyrimidin-1-ium-4,6-diamine is sourced from PubChem (CID 3938007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).