N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine

C13H19N5S — CID 21149282

IUPACN"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine
SMILESCc1cc(C)nc(NC(N)NCCc2cccs2)n1
InChIInChI=1S/C13H19N5S/c1-9-8-10(2)17-13(16-9)18-12(14)15-6-5-11-4-3-7-19-11/h3-4,7-8,12,15H,5-6,14H2,1-2H3,(H,16,17,18)
InChIKeyHHAYAOLUPMSNSB-UHFFFAOYSA-N
MW277.40 g/mol
LogP1.64
Rot. Bonds6

About N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine

N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine (PubChem CID 21149282) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine.

Molecular Properties

Compound NameN"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine
PubChem CID21149282
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC NameN"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine
SMILESCc1cc(C)nc(NC(N)NCCc2cccs2)n1
InChIInChI=1S/C13H19N5S/c1-9-8-10(2)17-13(16-9)18-12(14)15-6-5-11-4-3-7-19-11/h3-4,7-8,12,15H,5-6,14H2,1-2H3,(H,16,17,18)
InChIKeyHHAYAOLUPMSNSB-UHFFFAOYSA-N
XLogP1.64
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine?
The IUPAC name of N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine (CID 21149282) is N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine.
What is the SMILES notation for N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine?
The canonical SMILES for N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine is Cc1cc(C)nc(NC(N)NCCc2cccs2)n1.
What is the InChIKey of N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine?
The InChIKey is HHAYAOLUPMSNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-9-8-10(2)17-13(16-9)18-12(14)15-6-5-11-4-3-7-19-11/h3-4,7-8,12,15H,5-6,14H2,1-2H3,(H,16,17,18).
What are the key properties of N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine?
N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine has a molecular weight of 277.40 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N"-(4,6-dimethylpyrimidin-2-yl)-N'-(2-thiophen-2-ylethyl)methanetriamine is sourced from PubChem (CID 21149282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).