4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine

C20H21N5O3 — CID 23495368

IUPAC4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2cccc(C)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O3/c1-4-28-17-11-6-5-9-16(17)24-20-18(25(26)27)19(21-12-22-20)23-15-10-7-8-13(2)14(15)3/h5-12H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyOOOMRURGVHPBMN-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.89
Rot. Bonds7

About 4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23495368) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23495368
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2cccc(C)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O3/c1-4-28-17-11-6-5-9-16(17)24-20-18(25(26)27)19(21-12-22-20)23-15-10-7-8-13(2)14(15)3/h5-12H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyOOOMRURGVHPBMN-UHFFFAOYSA-N
XLogP4.89
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241
6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 22539029
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23486845
4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22539023
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528049
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
N'-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535053
6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495277
6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539034

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23495368) is 4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is CCOc1ccccc1Nc1ncnc(Nc2cccc(C)c2C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is OOOMRURGVHPBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-4-28-17-11-6-5-9-16(17)24-20-18(25(26)27)19(21-12-22-20)23-15-10-7-8-13(2)14(15)3/h5-12H,4H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 379.42 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23495368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).