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

C13H15N5O2 — CID 68895391

IUPAC6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCCc1nc(Nc2ccccc2C)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c1-3-9-11(18(19)20)12(14)17-13(15-9)16-10-7-5-4-6-8(10)2/h4-7H,3H2,1-2H3,(H3,14,15,16,17)
InChIKeySOJHSEXQNXPONO-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.58
Rot. Bonds4

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

6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 68895391) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID68895391
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCCc1nc(Nc2ccccc2C)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c1-3-9-11(18(19)20)12(14)17-13(15-9)16-10-7-5-4-6-8(10)2/h4-7H,3H2,1-2H3,(H3,14,15,16,17)
InChIKeySOJHSEXQNXPONO-UHFFFAOYSA-N
XLogP2.58
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.58
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

6-methyl-2-N,4-N-bis(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3119600
6-ethyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 68895396
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
CID 68802352
6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 69061239
2-chloro-6-ethyl-5-nitropyrimidin-4-amine
CID 131272646
4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4542983
4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 21077398
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709
4-N-(2-ethylphenyl)-2-N-(2-methylphenyl)quinazoline-2,4-diamine;hydrochloride
CID 19988733
6-chloro-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 616630
2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 41035169
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine (CID 68895391) is 6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine is CCc1nc(Nc2ccccc2C)nc(N)c1[N+](=O)[O-].
What is the InChIKey of 6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is SOJHSEXQNXPONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-3-9-11(18(19)20)12(14)17-13(15-9)16-10-7-5-4-6-8(10)2/h4-7H,3H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine?
6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 273.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 68895391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).