4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine

C12H10BrCl3N4 — CID 107794871

IUPAC4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(Nc2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C12H10BrCl3N4/c1-2-17-12-18-5-7(14)11(20-12)19-8-4-3-6(13)9(15)10(8)16/h3-5H,2H2,1H3,(H2,17,18,19,20)
InChIKeyBRXDRFOJZFTAJD-UHFFFAOYSA-N
MW396.50 g/mol
LogP5.37
Rot. Bonds4

About 4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine

4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 107794871) has the molecular formula C12H10BrCl3N4 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
PubChem CID107794871
Molecular FormulaC12H10BrCl3N4
Molecular Weight396.50 g/mol
Exact Mass393.92
IUPAC Name4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(Nc2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C12H10BrCl3N4/c1-2-17-12-18-5-7(14)11(20-12)19-8-4-3-6(13)9(15)10(8)16/h3-5H,2H2,1H3,(H2,17,18,19,20)
InChIKeyBRXDRFOJZFTAJD-UHFFFAOYSA-N
XLogP5.37
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 107794802
5-chloro-4-N-(2,4-dichlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80760116
4-N-(2-bromo-5-chloro-4-methylphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 104725527
5-bromo-4-N-(4-bromo-2,3-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 107794856
5-bromo-4-N-(2-chlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80760864
4-N-(4-bromo-3-methoxyphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 82862437
5-bromo-2-N-ethyl-4-N-(2,4,5-trichlorophenyl)pyrimidine-2,4-diamine
CID 80759727
5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80824592
5-chloro-4-N-(2,3-difluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80797692
4-N-(2-bromo-5-methylphenyl)-5-chloro-2-N-propylpyrimidine-2,4-diamine
CID 82758297
5-chloro-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80769890
4-N-(2-bromo-5-chlorophenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 81271743

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine (CID 107794871) is 4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine is CCNc1ncc(Cl)c(Nc2ccc(Br)c(Cl)c2Cl)n1.
What is the InChIKey of 4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is BRXDRFOJZFTAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl3N4/c1-2-17-12-18-5-7(14)11(20-12)19-8-4-3-6(13)9(15)10(8)16/h3-5H,2H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 396.50 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 107794871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).