6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine

C14H16N4O3 — CID 157166980

IUPAC6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(Cc2ccc(COC)cc2[N+](=O)[O-])ncn1
InChIInChI=1S/C14H16N4O3/c1-15-14-7-12(16-9-17-14)6-11-4-3-10(8-21-2)5-13(11)18(19)20/h3-5,7,9H,6,8H2,1-2H3,(H,15,16,17)
InChIKeyAEHGDSBLIZCJDL-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.16
Rot. Bonds6

About 6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine

6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine (PubChem CID 157166980) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine
PubChem CID157166980
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(Cc2ccc(COC)cc2[N+](=O)[O-])ncn1
InChIInChI=1S/C14H16N4O3/c1-15-14-7-12(16-9-17-14)6-11-4-3-10(8-21-2)5-13(11)18(19)20/h3-5,7,9H,6,8H2,1-2H3,(H,15,16,17)
InChIKeyAEHGDSBLIZCJDL-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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

1-ethyl-4-(methoxymethyl)-2-nitrobenzene
CID 12708566
4-(methoxymethyl)-1-[4-(methoxymethyl)-2-nitrophenoxy]-2-nitrobenzene
CID 174451307
N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine
CID 158474025
4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline
CID 103405420
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63273444
4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63486562
4-(4-fluoro-2-methoxyphenyl)-6-[(4-fluoro-3-nitrophenyl)methyl]pyrimidine
CID 158346629
5-[(4-methoxy-3-nitrophenoxy)methyl]-N-methylpyridin-2-amine
CID 103202259
5-[(2-fluoro-6-nitrophenoxy)methyl]-N-methylpyridin-2-amine
CID 104832417
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
1-(methoxymethyl)-2-nitro-4-propan-2-ylbenzene
CID 156841490

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine?
The IUPAC name of 6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine (CID 157166980) is 6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine is CNc1cc(Cc2ccc(COC)cc2[N+](=O)[O-])ncn1.
What is the InChIKey of 6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine?
The InChIKey is AEHGDSBLIZCJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-15-14-7-12(16-9-17-14)6-11-4-3-10(8-21-2)5-13(11)18(19)20/h3-5,7,9H,6,8H2,1-2H3,(H,15,16,17).
What are the key properties of 6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine?
6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine has a molecular weight of 288.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(methoxymethyl)-2-nitrophenyl]methyl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 157166980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).