2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide

C16H23BrN4 — CID 23169392

IUPAC2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide
SMILESCNc1nc(N(C)CCc2ccccc2)cc(C)[n+]1C.[Br-]
InChIInChI=1S/C16H22N4.BrH/c1-13-12-15(18-16(17-2)20(13)4)19(3)11-10-14-8-6-5-7-9-14;/h5-9,12H,10-11H2,1-4H3;1H
InChIKeyHGUCBEPLKVWGCW-UHFFFAOYSA-N
MW351.29 g/mol
LogP-1.06
Rot. Bonds5

About 2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide

2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide (PubChem CID 23169392) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide.

Molecular Properties

Compound Name2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide
PubChem CID23169392
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC Name2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide
SMILESCNc1nc(N(C)CCc2ccccc2)cc(C)[n+]1C.[Br-]
InChIInChI=1S/C16H22N4.BrH/c1-13-12-15(18-16(17-2)20(13)4)19(3)11-10-14-8-6-5-7-9-14;/h5-9,12H,10-11H2,1-4H3;1H
InChIKeyHGUCBEPLKVWGCW-UHFFFAOYSA-N
XLogP-1.06
TPSA32.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 5-1.06
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 2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide?
The IUPAC name of 2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide (CID 23169392) is 2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide.
What is the SMILES notation for 2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide?
The canonical SMILES for 2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide is CNc1nc(N(C)CCc2ccccc2)cc(C)[n+]1C.[Br-].
What is the InChIKey of 2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide?
The InChIKey is HGUCBEPLKVWGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4.BrH/c1-13-12-15(18-16(17-2)20(13)4)19(3)11-10-14-8-6-5-7-9-14;/h5-9,12H,10-11H2,1-4H3;1H.
What are the key properties of 2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide?
2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide has a molecular weight of 351.29 g/mol, XLogP of -1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,1,6-tetramethyl-4-N-(2-phenylethyl)pyrimidin-1-ium-2,4-diamine bromide is sourced from PubChem (CID 23169392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).