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

C16H21N5O3 — CID 23486845

IUPAC6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(Nc2ccccc2OCC)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O3/c1-3-5-10-17-15-14(21(22)23)16(19-11-18-15)20-12-8-6-7-9-13(12)24-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,17,18,19,20)
InChIKeyUKFBEWLYTUODHR-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.74
Rot. Bonds9

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

6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23486845) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23486845
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCNc1ncnc(Nc2ccccc2OCC)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O3/c1-3-5-10-17-15-14(21(22)23)16(19-11-18-15)20-12-8-6-7-9-13(12)24-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,17,18,19,20)
InChIKeyUKFBEWLYTUODHR-UHFFFAOYSA-N
XLogP3.74
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23486721
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
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
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-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23486845) is 6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is CCCCNc1ncnc(Nc2ccccc2OCC)c1[N+](=O)[O-].
What is the InChIKey of 6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is UKFBEWLYTUODHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-3-5-10-17-15-14(21(22)23)16(19-11-18-15)20-12-8-6-7-9-13(12)24-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 331.38 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23486845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).