N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine

C14H16N4O3 — CID 22537387

IUPACN-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine
SMILESCCC(C)Nc1ncnc(Oc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-3-10(2)17-13-12(18(19)20)14(16-9-15-13)21-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,16,17)
InChIKeySUILJQXAGFGQTI-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.39
Rot. Bonds6

About N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine

N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine (PubChem CID 22537387) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine
PubChem CID22537387
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine
SMILESCCC(C)Nc1ncnc(Oc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-3-10(2)17-13-12(18(19)20)14(16-9-15-13)21-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,16,17)
InChIKeySUILJQXAGFGQTI-UHFFFAOYSA-N
XLogP3.39
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.39
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

N-butan-2-yl-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538940
N-butan-2-yl-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538087
6-(4-methylphenoxy)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528288
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23490772
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
N-(2-chloro-3-pyridinyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537398
N-butan-2-yl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22528185
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
6-(4-methylphenoxy)-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23490003
N-butan-2-yl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22537563
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine?
The IUPAC name of N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine (CID 22537387) is N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine.
What is the SMILES notation for N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine?
The canonical SMILES for N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine is CCC(C)Nc1ncnc(Oc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine?
The InChIKey is SUILJQXAGFGQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-10(2)17-13-12(18(19)20)14(16-9-15-13)21-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,16,17).
What are the key properties of N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine?
N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine has a molecular weight of 288.31 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine is sourced from PubChem (CID 22537387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).