6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine

C12H12N4O4 — CID 80876502

IUPAC6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine
SMILESCOCc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4/c1-19-6-8-3-2-4-9(5-8)20-12-10(16(17)18)11(13)14-7-15-12/h2-5,7H,6H2,1H3,(H2,13,14,15)
InChIKeyOMQGTMFNWXTJND-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.91
Rot. Bonds5

About 6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine

6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine (PubChem CID 80876502) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine
PubChem CID80876502
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine
SMILESCOCc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4/c1-19-6-8-3-2-4-9(5-8)20-12-10(16(17)18)11(13)14-7-15-12/h2-5,7H,6H2,1H3,(H2,13,14,15)
InChIKeyOMQGTMFNWXTJND-UHFFFAOYSA-N
XLogP1.91
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.91
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

3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile
CID 80862765
6-[3-(methoxymethyl)phenoxy]-5-propylpyrimidin-4-amine
CID 80876347
4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine
CID 146290818
[6-[(3-methoxyphenyl)methoxy]-5-nitropyrimidin-4-yl]hydrazine
CID 80906474
6-(3-chloro-4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80876132
5-bromo-4-chloro-6-[3-(methoxymethyl)phenoxy]pyrimidine
CID 114071639
1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
CID 3611764
3-[3-(methoxymethyl)phenoxy]quinoxalin-2-amine
CID 102988229
6-[(2-methyl-3-pyridinyl)oxy]-5-nitropyrimidin-4-amine
CID 80883095
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
6-(4-methyl-2-nitrophenoxy)-5-nitropyrimidin-4-amine
CID 80879584
4-[3-(methoxymethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81222870

Frequently Asked Questions

What is the IUPAC name of 6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine (CID 80876502) is 6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine is COCc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine?
The InChIKey is OMQGTMFNWXTJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-19-6-8-3-2-4-9(5-8)20-12-10(16(17)18)11(13)14-7-15-12/h2-5,7H,6H2,1H3,(H2,13,14,15).
What are the key properties of 6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine?
6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine has a molecular weight of 276.25 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80876502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).