2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine

C15H17BrFN5O — CID 57242395

IUPAC2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(F)c1nc(N)nc(NC2CCOc3cc(Br)ccc32)n1
InChIInChI=1S/C15H17BrFN5O/c1-15(2,17)12-20-13(18)22-14(21-12)19-10-5-6-23-11-7-8(16)3-4-9(10)11/h3-4,7,10H,5-6H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyZGBVNWCSNOIMSQ-UHFFFAOYSA-N
MW382.24 g/mol
LogP3.36
Rot. Bonds3

About 2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine

2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 57242395) has the molecular formula C15H17BrFN5O and a molecular weight of 382.24 g/mol. Its IUPAC name is 2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
PubChem CID57242395
Molecular FormulaC15H17BrFN5O
Molecular Weight382.24 g/mol
Exact Mass381.06
IUPAC Name2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(F)c1nc(N)nc(NC2CCOc3cc(Br)ccc32)n1
InChIInChI=1S/C15H17BrFN5O/c1-15(2,17)12-20-13(18)22-14(21-12)19-10-5-6-23-11-7-8(16)3-4-9(10)11/h3-4,7,10H,5-6H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyZGBVNWCSNOIMSQ-UHFFFAOYSA-N
XLogP3.36
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine (CID 57242395) is 2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is CC(C)(F)c1nc(N)nc(NC2CCOc3cc(Br)ccc32)n1.
What is the InChIKey of 2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ZGBVNWCSNOIMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN5O/c1-15(2,17)12-20-13(18)22-14(21-12)19-10-5-6-23-11-7-8(16)3-4-9(10)11/h3-4,7,10H,5-6H2,1-2H3,(H3,18,19,20,21,22).
What are the key properties of 2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine?
2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 382.24 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(7-bromo-3,4-dihydro-2H-chromen-4-yl)-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 57242395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).