3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline

C14H16N4O3 — CID 80732082

IUPAC3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
SMILESCCOc1cc(NCc2ccnc(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O3/c1-3-21-14-7-12(6-13(8-14)18(19)20)16-9-11-4-5-15-10(2)17-11/h4-8,16H,3,9H2,1-2H3
InChIKeyVQCNVOSJPYVKIQ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.70
Rot. Bonds6

About 3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline

3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline (PubChem CID 80732082) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
PubChem CID80732082
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
SMILESCCOc1cc(NCc2ccnc(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O3/c1-3-21-14-7-12(6-13(8-14)18(19)20)16-9-11-4-5-15-10(2)17-11/h4-8,16H,3,9H2,1-2H3
InChIKeyVQCNVOSJPYVKIQ-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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

3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 80724171
3-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline
CID 80725077
3-ethoxy-N-[(2-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 80724428
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 80724722
2-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 62747520
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
CID 47283353
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 80724197
3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
CID 80732133
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline
CID 80733263

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline?
The IUPAC name of 3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline (CID 80732082) is 3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline is CCOc1cc(NCc2ccnc(C)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline?
The InChIKey is VQCNVOSJPYVKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-21-14-7-12(6-13(8-14)18(19)20)16-9-11-4-5-15-10(2)17-11/h4-8,16H,3,9H2,1-2H3.
What are the key properties of 3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline?
3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline has a molecular weight of 288.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 80732082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).