4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine

C20H21N5O2 — CID 23482861

IUPAC4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccc(Nc2ncnc(Nc3ccc(C)cc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N5O2/c1-4-15-6-8-16(9-7-15)23-19-18(25(26)27)20(22-12-21-19)24-17-10-5-13(2)11-14(17)3/h5-12H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyTXKIZCKMAKWGLD-UHFFFAOYSA-N
MW363.42 g/mol
LogP5.05
Rot. Bonds6

About 4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23482861) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23482861
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCc1ccc(Nc2ncnc(Nc3ccc(C)cc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N5O2/c1-4-15-6-8-16(9-7-15)23-19-18(25(26)27)20(22-12-21-19)24-17-10-5-13(2)11-14(17)3/h5-12H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyTXKIZCKMAKWGLD-UHFFFAOYSA-N
XLogP5.05
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.05
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-(2,4-difluorophenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482985
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449
4-N-(2,4-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486905
4-N-(2-ethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482572
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
4-N-(2-ethylphenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482682
N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
6-N-(4-ethylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23482817
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495404
6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478495
4-N-(2-chloro-3-pyridinyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483005
6-N-(2,4-dimethylphenyl)-4-N-(4-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23483745

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23482861) is 4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine is CCc1ccc(Nc2ncnc(Nc3ccc(C)cc3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is TXKIZCKMAKWGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-4-15-6-8-16(9-7-15)23-19-18(25(26)27)20(22-12-21-19)24-17-10-5-13(2)11-14(17)3/h5-12H,4H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 363.42 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23482861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).