N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine

C15H18N4O4 — CID 22538940

IUPACN-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCCC(C)Nc1ncnc(Oc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O4/c1-4-10(2)18-14-13(19(20)21)15(17-9-16-14)23-12-7-5-11(22-3)6-8-12/h5-10H,4H2,1-3H3,(H,16,17,18)
InChIKeyXREDACJXQDRFOF-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.40
Rot. Bonds7

About N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine

N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 22538940) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
PubChem CID22538940
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCCC(C)Nc1ncnc(Oc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O4/c1-4-10(2)18-14-13(19(20)21)15(17-9-16-14)23-12-7-5-11(22-3)6-8-12/h5-10H,4H2,1-3H3,(H,16,17,18)
InChIKeyXREDACJXQDRFOF-UHFFFAOYSA-N
XLogP3.40
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
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

N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537387
N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538087
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490772
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
N-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533263
N-(3,5-dichlorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23483672
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
6-(4-methylphenoxy)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528288
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536525
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (CID 22538940) is N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is CCC(C)Nc1ncnc(Oc2ccc(OC)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is XREDACJXQDRFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-4-10(2)18-14-13(19(20)21)15(17-9-16-14)23-12-7-5-11(22-3)6-8-12/h5-10H,4H2,1-3H3,(H,16,17,18).
What are the key properties of N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 318.33 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22538940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).