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

C21H23N5O2 — CID 23477677

IUPAC6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1cccc(C)c1)c1ncnc(Nc2cc(C)ccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O2/c1-5-25(17-8-6-7-14(2)11-17)21-19(26(27)28)20(22-13-23-21)24-18-12-15(3)9-10-16(18)4/h6-13H,5H2,1-4H3,(H,22,23,24)
InChIKeyGBBYUDSRACSQPA-UHFFFAOYSA-N
MW377.45 g/mol
LogP5.21
Rot. Bonds6

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

6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23477677) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23477677
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1cccc(C)c1)c1ncnc(Nc2cc(C)ccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O2/c1-5-25(17-8-6-7-14(2)11-17)21-19(26(27)28)20(22-13-23-21)24-18-12-15(3)9-10-16(18)4/h6-13H,5H2,1-4H3,(H,22,23,24)
InChIKeyGBBYUDSRACSQPA-UHFFFAOYSA-N
XLogP5.21
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
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-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477663
6-N-(2,4-dimethylphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478217
6-N-(2-chloro-3-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477874
6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477672
4-N-ethyl-6-N-(3-methylbutyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477836
6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477760
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477732
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23477811
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 23477804
3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23477809
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478227

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23477677) is 6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is CCN(c1cccc(C)c1)c1ncnc(Nc2cc(C)ccc2C)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is GBBYUDSRACSQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-5-25(17-8-6-7-14(2)11-17)21-19(26(27)28)20(22-13-23-21)24-18-12-15(3)9-10-16(18)4/h6-13H,5H2,1-4H3,(H,22,23,24).
What are the key properties of 6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 377.45 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23477677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).