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

C14H17N5O3 — CID 23487241

IUPAC4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2ccccc2OCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3/c1-3-15-13-12(19(20)21)14(17-9-16-13)18-10-7-5-6-8-11(10)22-4-2/h5-9H,3-4H2,1-2H3,(H2,15,16,17,18)
InChIKeySDHRJZLAWXXDOR-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.96
Rot. Bonds7

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

4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23487241) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
PubChem CID23487241
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2ccccc2OCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3/c1-3-15-13-12(19(20)21)14(17-9-16-13)18-10-7-5-6-8-11(10)22-4-2/h5-9H,3-4H2,1-2H3,(H2,15,16,17,18)
InChIKeySDHRJZLAWXXDOR-UHFFFAOYSA-N
XLogP2.96
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.96
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

6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23486845
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22539023
4-N-(2-ethoxyphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528049
N'-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535053
6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 22539029
4-[[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22527908
4-N-(2-methoxyphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487944
6-(3,5-dimethylpyrazol-1-yl)-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539034
6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539024
4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 103481875
N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492382

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine (CID 23487241) is 4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(Nc2ccccc2OCC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is SDHRJZLAWXXDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-3-15-13-12(19(20)21)14(17-9-16-13)18-10-7-5-6-8-11(10)22-4-2/h5-9H,3-4H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 303.32 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23487241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).