4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine

C13H14ClN5O2 — CID 80832276

IUPAC4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2c(C)cccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN5O2/c1-3-15-12-11(19(20)21)13(17-7-16-12)18-10-8(2)5-4-6-9(10)14/h4-7H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyQIMUZZFCSVFMEX-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.52
Rot. Bonds5

About 4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine

4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80832276) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
PubChem CID80832276
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2c(C)cccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN5O2/c1-3-15-12-11(19(20)21)13(17-7-16-12)18-10-8(2)5-4-6-9(10)14/h4-7H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyQIMUZZFCSVFMEX-UHFFFAOYSA-N
XLogP3.52
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.52
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-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 103481875
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
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
4-N-(4-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 107617798
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80749158
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
4-N-(2,6-dichlorophenyl)-6-N-ethyl-5-propylpyrimidine-4,6-diamine
CID 80829581
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241
1-[3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486044

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine (CID 80832276) is 4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(Nc2c(C)cccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is QIMUZZFCSVFMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-3-15-12-11(19(20)21)13(17-7-16-12)18-10-8(2)5-4-6-9(10)14/h4-7H,3H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 307.74 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80832276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).