2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine

C13H13BrClN5O — CID 104703597

IUPAC2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Cl)nc(NCc2cc(Br)cc3c2OCC3)n1
InChIInChI=1S/C13H13BrClN5O/c1-16-12-18-11(15)19-13(20-12)17-6-8-5-9(14)4-7-2-3-21-10(7)8/h4-5H,2-3,6H2,1H3,(H2,16,17,18,19,20)
InChIKeyMLSPOSVBMIIACR-UHFFFAOYSA-N
MW370.64 g/mol
LogP2.88
Rot. Bonds4

About 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine

2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 104703597) has the molecular formula C13H13BrClN5O and a molecular weight of 370.64 g/mol. Its IUPAC name is 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID104703597
Molecular FormulaC13H13BrClN5O
Molecular Weight370.64 g/mol
Exact Mass369.00
IUPAC Name2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Cl)nc(NCc2cc(Br)cc3c2OCC3)n1
InChIInChI=1S/C13H13BrClN5O/c1-16-12-18-11(15)19-13(20-12)17-6-8-5-9(14)4-7-2-3-21-10(7)8/h4-5H,2-3,6H2,1H3,(H2,16,17,18,19,20)
InChIKeyMLSPOSVBMIIACR-UHFFFAOYSA-N
XLogP2.88
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.64
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 104703597) is 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine is CNc1nc(Cl)nc(NCc2cc(Br)cc3c2OCC3)n1.
What is the InChIKey of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is MLSPOSVBMIIACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN5O/c1-16-12-18-11(15)19-13(20-12)17-6-8-5-9(14)4-7-2-3-21-10(7)8/h4-5H,2-3,6H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 370.64 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 104703597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).