4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline

C13H14N4O2 — CID 55109940

IUPAC4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline
SMILESCCc1ccc(NCc2cncnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O2/c1-2-11-3-4-12(5-13(11)17(18)19)16-8-10-6-14-9-15-7-10/h3-7,9,16H,2,8H2,1H3
InChIKeyGCARMYZMCVCCDO-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.56
Rot. Bonds5

About 4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline

4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline (PubChem CID 55109940) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline
PubChem CID55109940
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline
SMILESCCc1ccc(NCc2cncnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O2/c1-2-11-3-4-12(5-13(11)17(18)19)16-8-10-6-14-9-15-7-10/h3-7,9,16H,2,8H2,1H3
InChIKeyGCARMYZMCVCCDO-UHFFFAOYSA-N
XLogP2.56
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline
CID 63204548
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline
CID 105401310
4-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758232
N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline
CID 63445324
N-butyl-4-ethyl-3-nitroaniline
CID 43733217
5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 112557598
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
CID 63445406
4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413517
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The IUPAC name of 4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline (CID 55109940) is 4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline.
What is the SMILES notation for 4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The canonical SMILES for 4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline is CCc1ccc(NCc2cncnc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The InChIKey is GCARMYZMCVCCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-11-3-4-12(5-13(11)17(18)19)16-8-10-6-14-9-15-7-10/h3-7,9,16H,2,8H2,1H3.
What are the key properties of 4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline?
4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline has a molecular weight of 258.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline is sourced from PubChem (CID 55109940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).