5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine

C14H16N4O3 — CID 80878595

IUPAC5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Oc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H16N4O3/c1-3-7-15-13-10(2)14(17-9-16-13)21-12-6-4-5-11(8-12)18(19)20/h4-6,8-9H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyDEWKVKDDMFUORR-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.31
Rot. Bonds6

About 5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine

5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine (PubChem CID 80878595) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine
PubChem CID80878595
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Oc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H16N4O3/c1-3-7-15-13-10(2)14(17-9-16-13)21-12-6-4-5-11(8-12)18(19)20/h4-6,8-9H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyDEWKVKDDMFUORR-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

5-methyl-6-(4-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80879024
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
5-methyl-6-(3-propan-2-ylphenoxy)-N-propylpyrimidin-4-amine
CID 80866037
6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80875139
N-ethyl-2,5-dimethyl-6-(3-nitrophenoxy)pyrimidin-4-amine
CID 80878598
6-(4-chloro-3-ethylphenoxy)-5-methyl-N-propylpyrimidin-4-amine
CID 80874885
6-(4-methoxyphenoxy)-5-methyl-N-propylpyrimidin-4-amine
CID 80869942
6-(4-bromophenoxy)-5-methyl-N-propylpyrimidin-4-amine
CID 80864667
6-(3-tert-butylphenoxy)-N-ethyl-5-methylpyrimidin-4-amine
CID 80875364
6-(3-bromophenoxy)-N-ethyl-5-methylpyrimidin-4-amine
CID 80869818
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
6-(3-chlorophenoxy)-5-ethyl-N-propylpyrimidin-4-amine
CID 80869356

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine?
The IUPAC name of 5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine (CID 80878595) is 5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine is CCCNc1ncnc(Oc2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine?
The InChIKey is DEWKVKDDMFUORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-7-15-13-10(2)14(17-9-16-13)21-12-6-4-5-11(8-12)18(19)20/h4-6,8-9H,3,7H2,1-2H3,(H,15,16,17).
What are the key properties of 5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine?
5-methyl-6-(3-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 5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80878595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).