2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine

C11H14BrN5OS — CID 80836556

IUPAC2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NC)nc(NCc2ccc(Br)s2)n1
InChIInChI=1S/C11H14BrN5OS/c1-3-18-11-16-9(13-2)15-10(17-11)14-6-7-4-5-8(12)19-7/h4-5H,3,6H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyPSYYTAXVZSFBOM-UHFFFAOYSA-N
MW344.24 g/mol
LogP2.75
Rot. Bonds6

About 2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine

2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 80836556) has the molecular formula C11H14BrN5OS and a molecular weight of 344.24 g/mol. Its IUPAC name is 2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID80836556
Molecular FormulaC11H14BrN5OS
Molecular Weight344.24 g/mol
Exact Mass343.01
IUPAC Name2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NC)nc(NCc2ccc(Br)s2)n1
InChIInChI=1S/C11H14BrN5OS/c1-3-18-11-16-9(13-2)15-10(17-11)14-6-7-4-5-8(12)19-7/h4-5H,3,6H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyPSYYTAXVZSFBOM-UHFFFAOYSA-N
XLogP2.75
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 80836556) is 2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is CCOc1nc(NC)nc(NCc2ccc(Br)s2)n1.
What is the InChIKey of 2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is PSYYTAXVZSFBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5OS/c1-3-18-11-16-9(13-2)15-10(17-11)14-6-7-4-5-8(12)19-7/h4-5H,3,6H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 344.24 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromothiophen-2-yl)methyl]-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80836556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).