4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine

C12H11BrClN5O2 — CID 103481875

IUPAC4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2cccc(Cl)c2Br)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrClN5O2/c1-2-15-11-10(19(20)21)12(17-6-16-11)18-8-5-3-4-7(14)9(8)13/h3-6H,2H2,1H3,(H2,15,16,17,18)
InChIKeyMDMDRYCQCWPKHV-UHFFFAOYSA-N
MW372.61 g/mol
LogP3.98
Rot. Bonds5

About 4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine

4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 103481875) has the molecular formula C12H11BrClN5O2 and a molecular weight of 372.61 g/mol. Its IUPAC name is 4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
PubChem CID103481875
Molecular FormulaC12H11BrClN5O2
Molecular Weight372.61 g/mol
Exact Mass370.98
IUPAC Name4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2cccc(Cl)c2Br)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrClN5O2/c1-2-15-11-10(19(20)21)12(17-6-16-11)18-8-5-3-4-7(14)9(8)13/h3-6H,2H2,1H3,(H2,15,16,17,18)
InChIKeyMDMDRYCQCWPKHV-UHFFFAOYSA-N
XLogP3.98
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.61
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80832276
4-N-(4-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 107617798
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
6-(2-tert-butylhydrazinyl)-N-(2,3-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22530966
4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22532042
6-N-(4-bromophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532027
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482571
4-N-(2-bromophenyl)-6-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482676

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine (CID 103481875) is 4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(Nc2cccc(Cl)c2Br)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is MDMDRYCQCWPKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN5O2/c1-2-15-11-10(19(20)21)12(17-6-16-11)18-8-5-3-4-7(14)9(8)13/h3-6H,2H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 372.61 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 103481875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).