2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine

C12H12BrCl2N5O — CID 107794817

IUPAC2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine
SMILESCCCOc1nc(N)nc(Nc2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C12H12BrCl2N5O/c1-2-5-21-12-19-10(16)18-11(20-12)17-7-4-3-6(13)8(14)9(7)15/h3-4H,2,5H2,1H3,(H3,16,17,18,19,20)
InChIKeyRFBDPTTZXCYWMC-UHFFFAOYSA-N
MW393.07 g/mol
LogP4.06
Rot. Bonds5

About 2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine

2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine (PubChem CID 107794817) has the molecular formula C12H12BrCl2N5O and a molecular weight of 393.07 g/mol. Its IUPAC name is 2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine
PubChem CID107794817
Molecular FormulaC12H12BrCl2N5O
Molecular Weight393.07 g/mol
Exact Mass390.96
IUPAC Name2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine
SMILESCCCOc1nc(N)nc(Nc2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C12H12BrCl2N5O/c1-2-5-21-12-19-10(16)18-11(20-12)17-7-4-3-6(13)8(14)9(7)15/h3-4H,2,5H2,1H3,(H3,16,17,18,19,20)
InChIKeyRFBDPTTZXCYWMC-UHFFFAOYSA-N
XLogP4.06
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.07
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-N-(2,6-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80846906
6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine
CID 80748779
2-N-(2,5-dimethylphenyl)-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80763432
2-N-(2-fluoro-5-methoxyphenyl)-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80839761
2-N-(5-bromo-2-chlorophenyl)-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80825083
N-(4-bromo-2-chlorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine
CID 63549239
N-(2-bromo-4-fluorophenyl)-4-hydrazinyl-6-propoxy-1,3,5-triazin-2-amine
CID 80912510
2-N-(2-bromo-5-chlorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 81272535
2-N-(2-chlorophenyl)-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80760788
2-N-(2,5-dibromophenyl)-4-N-methyl-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80780955
2-N-(2,6-difluoro-3-methylphenyl)-6-propoxy-1,3,5-triazine-2,4-diamine
CID 82803713
N-(5-bromo-2-fluorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine
CID 63548891

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine (CID 107794817) is 2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine is CCCOc1nc(N)nc(Nc2ccc(Br)c(Cl)c2Cl)n1.
What is the InChIKey of 2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine?
The InChIKey is RFBDPTTZXCYWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2N5O/c1-2-5-21-12-19-10(16)18-11(20-12)17-7-4-3-6(13)8(14)9(7)15/h3-4H,2,5H2,1H3,(H3,16,17,18,19,20).
What are the key properties of 2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine?
2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine has a molecular weight of 393.07 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2,3-dichlorophenyl)-6-propoxy-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 107794817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).