6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine

C14H16N4O3 — CID 80878863

IUPAC6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine
SMILESCCCNc1cc(Oc2cc([N+](=O)[O-])ccc2C)ncn1
InChIInChI=1S/C14H16N4O3/c1-3-6-15-13-8-14(17-9-16-13)21-12-7-11(18(19)20)5-4-10(12)2/h4-5,7-9H,3,6H2,1-2H3,(H,15,16,17)
InChIKeyFQKJNWTXEHXLLI-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.31
Rot. Bonds6

About 6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine

6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine (PubChem CID 80878863) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine
PubChem CID80878863
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine
SMILESCCCNc1cc(Oc2cc([N+](=O)[O-])ccc2C)ncn1
InChIInChI=1S/C14H16N4O3/c1-3-6-15-13-8-14(17-9-16-13)21-12-7-11(18(19)20)5-4-10(12)2/h4-5,7-9H,3,6H2,1-2H3,(H,15,16,17)
InChIKeyFQKJNWTXEHXLLI-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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-(2-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80875228
4-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-2-amine
CID 80878871
2-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80862938
N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine
CID 80875927
[2-methyl-6-(2-methyl-5-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920604
6-(2-methyl-5-nitrophenoxy)-5-propylpyrimidin-4-amine
CID 80878866
N-methyl-1-[6-(2-methyl-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633522
6-(4-methylsulfonylphenoxy)-N-propylpyrimidin-4-amine
CID 80874772
5-chloro-2-(2-methyl-5-nitrophenoxy)pyridine
CID 66233897
5-bromo-2-(2-methyl-5-nitrophenoxy)pyridine
CID 61373997
6-(4-bromo-2-fluorophenoxy)-N-propylpyrimidin-4-amine
CID 80881442
[6-(2-chloro-4-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920687

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine (CID 80878863) is 6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine is CCCNc1cc(Oc2cc([N+](=O)[O-])ccc2C)ncn1.
What is the InChIKey of 6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine?
The InChIKey is FQKJNWTXEHXLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-6-15-13-8-14(17-9-16-13)21-12-7-11(18(19)20)5-4-10(12)2/h4-5,7-9H,3,6H2,1-2H3,(H,15,16,17).
What are the key properties of 6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine?
6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine has a molecular weight of 288.31 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80878863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).