2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline

C13H14N4O2 — CID 104757482

IUPAC2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1ccncn1
InChIInChI=1S/C13H14N4O2/c1-9-5-10(2)13(17(18)19)6-12(9)15-7-11-3-4-14-8-16-11/h3-6,8,15H,7H2,1-2H3
InChIKeyPROLLVNUZJROPL-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.61
Rot. Bonds4

About 2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline

2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline (PubChem CID 104757482) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline
PubChem CID104757482
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1ccncn1
InChIInChI=1S/C13H14N4O2/c1-9-5-10(2)13(17(18)19)6-12(9)15-7-11-3-4-14-8-16-11/h3-6,8,15H,7H2,1-2H3
InChIKeyPROLLVNUZJROPL-UHFFFAOYSA-N
XLogP2.61
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.61
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

2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104815004
5-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 62749598
3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111440
2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 113449722
5-chloro-3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111474
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol
CID 104815034
N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757417

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline?
The IUPAC name of 2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline (CID 104757482) is 2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline.
What is the SMILES notation for 2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline?
The canonical SMILES for 2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline is Cc1cc(C)c([N+](=O)[O-])cc1NCc1ccncn1.
What is the InChIKey of 2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline?
The InChIKey is PROLLVNUZJROPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-5-10(2)13(17(18)19)6-12(9)15-7-11-3-4-14-8-16-11/h3-6,8,15H,7H2,1-2H3.
What are the key properties of 2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline?
2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline has a molecular weight of 258.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline is sourced from PubChem (CID 104757482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).