N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine

C13H11BrCl3N3 — CID 107792315

IUPACN-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1nc(Cl)c(C)c(Nc2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C13H11BrCl3N3/c1-3-9-19-12(17)6(2)13(20-9)18-8-5-4-7(14)10(15)11(8)16/h4-5H,3H2,1-2H3,(H,18,19,20)
InChIKeyJYKGQKYPXYIAGT-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.81
Rot. Bonds3

About N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine

N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine (PubChem CID 107792315) has the molecular formula C13H11BrCl3N3 and a molecular weight of 395.52 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine
PubChem CID107792315
Molecular FormulaC13H11BrCl3N3
Molecular Weight395.52 g/mol
Exact Mass392.92
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1nc(Cl)c(C)c(Nc2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C13H11BrCl3N3/c1-3-9-19-12(17)6(2)13(20-9)18-8-5-4-7(14)10(15)11(8)16/h4-5H,3H2,1-2H3,(H,18,19,20)
InChIKeyJYKGQKYPXYIAGT-UHFFFAOYSA-N
XLogP5.81
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 107792299
6-chloro-2-ethyl-5-methyl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine
CID 80973855
6-chloro-N-(2,5-dimethylphenyl)-2-ethyl-5-methylpyrimidin-4-amine
CID 80974443
6-chloro-2-ethyl-5-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 80970680
4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 107794802
6-chloro-2-ethyl-N-(2-methoxy-5-methylphenyl)-5-methylpyrimidin-4-amine
CID 80974359
6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine
CID 114260994
6-chloro-2-ethyl-N-(4-methoxyphenyl)-5-methylpyrimidin-4-amine
CID 80974052
N-(4-bromo-2,3-dichlorophenyl)-3,5,6-trichloropyridin-2-amine
CID 114002020
6-chloro-N,2-diethyl-5-methylpyrimidin-4-amine
CID 79557526
4-N-(4-bromo-2-chlorophenyl)-2-ethyl-5-methylpyrimidine-4,6-diamine
CID 80994019
4-N-(4-bromo-2,3-dichlorophenyl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 107794917

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine (CID 107792315) is N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine is CCc1nc(Cl)c(C)c(Nc2ccc(Br)c(Cl)c2Cl)n1.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine?
The InChIKey is JYKGQKYPXYIAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl3N3/c1-3-9-19-12(17)6(2)13(20-9)18-8-5-4-7(14)10(15)11(8)16/h4-5H,3H2,1-2H3,(H,18,19,20).
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine?
N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine has a molecular weight of 395.52 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine is sourced from PubChem (CID 107792315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).