2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine

C10H8BrF2N5O — CID 102855487

IUPAC2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(N)nc(Nc2cc(Br)c(F)cc2F)n1
InChIInChI=1S/C10H8BrF2N5O/c1-19-10-17-8(14)16-9(18-10)15-7-2-4(11)5(12)3-6(7)13/h2-3H,1H3,(H3,14,15,16,17,18)
InChIKeyINMPVSWNPYJJIU-UHFFFAOYSA-N
MW332.11 g/mol
LogP2.25
Rot. Bonds3

About 2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine

2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine (PubChem CID 102855487) has the molecular formula C10H8BrF2N5O and a molecular weight of 332.11 g/mol. Its IUPAC name is 2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
PubChem CID102855487
Molecular FormulaC10H8BrF2N5O
Molecular Weight332.11 g/mol
Exact Mass330.99
IUPAC Name2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(N)nc(Nc2cc(Br)c(F)cc2F)n1
InChIInChI=1S/C10H8BrF2N5O/c1-19-10-17-8(14)16-9(18-10)15-7-2-4(11)5(12)3-6(7)13/h2-3H,1H3,(H3,14,15,16,17,18)
InChIKeyINMPVSWNPYJJIU-UHFFFAOYSA-N
XLogP2.25
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine (CID 102855487) is 2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine is COc1nc(N)nc(Nc2cc(Br)c(F)cc2F)n1.
What is the InChIKey of 2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine?
The InChIKey is INMPVSWNPYJJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2N5O/c1-19-10-17-8(14)16-9(18-10)15-7-2-4(11)5(12)3-6(7)13/h2-3H,1H3,(H3,14,15,16,17,18).
What are the key properties of 2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine?
2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine has a molecular weight of 332.11 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 102855487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).