6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine

C15H18N4O3 — CID 23486597

IUPAC6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCCOc1ncnc(Nc2ccc(C(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3/c1-4-22-15-13(19(20)21)14(16-9-17-15)18-12-7-5-11(6-8-12)10(2)3/h5-10H,4H2,1-3H3,(H,16,17,18)
InChIKeyFFHDGXZBCUNELF-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.65
Rot. Bonds6

About 6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine

6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine (PubChem CID 23486597) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
PubChem CID23486597
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCCOc1ncnc(Nc2ccc(C(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O3/c1-4-22-15-13(19(20)21)14(16-9-17-15)18-12-7-5-11(6-8-12)10(2)3/h5-10H,4H2,1-3H3,(H,16,17,18)
InChIKeyFFHDGXZBCUNELF-UHFFFAOYSA-N
XLogP3.65
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.65
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

6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482056
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
6-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22537253
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533847
6-(2-tert-butylhydrazinyl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486602
1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486554
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22533101
dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486391

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine (CID 23486597) is 6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine is CCOc1ncnc(Nc2ccc(C(C)C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The InChIKey is FFHDGXZBCUNELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-4-22-15-13(19(20)21)14(16-9-17-15)18-12-7-5-11(6-8-12)10(2)3/h5-10H,4H2,1-3H3,(H,16,17,18).
What are the key properties of 6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine has a molecular weight of 302.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 23486597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).