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

C11H10N4O2 — CID 62758232

IUPAC4-nitro-N-(pyrimidin-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cncnc2)cc1
InChIInChI=1S/C11H10N4O2/c16-15(17)11-3-1-10(2-4-11)14-7-9-5-12-8-13-6-9/h1-6,8,14H,7H2
InChIKeyOVMPMMXCFLKEFG-UHFFFAOYSA-N
MW230.23 g/mol
LogP2.00
Rot. Bonds4

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

4-nitro-N-(pyrimidin-5-ylmethyl)aniline (PubChem CID 62758232) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 4-nitro-N-(pyrimidin-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(pyrimidin-5-ylmethyl)aniline
PubChem CID62758232
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name4-nitro-N-(pyrimidin-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cncnc2)cc1
InChIInChI=1S/C11H10N4O2/c16-15(17)11-3-1-10(2-4-11)14-7-9-5-12-8-13-6-9/h1-6,8,14H,7H2
InChIKeyOVMPMMXCFLKEFG-UHFFFAOYSA-N
XLogP2.00
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.00
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-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664
4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 55109940
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933
4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409169
5-[(4-nitroanilino)methyl]pyridine-2-carboxylic acid
CID 81100171
N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103569272
4-nitro-N-(1,2-oxazol-3-ylmethyl)aniline
CID 79492288
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571418

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The IUPAC name of 4-nitro-N-(pyrimidin-5-ylmethyl)aniline (CID 62758232) is 4-nitro-N-(pyrimidin-5-ylmethyl)aniline.
What is the SMILES notation for 4-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The canonical SMILES for 4-nitro-N-(pyrimidin-5-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2cncnc2)cc1.
What is the InChIKey of 4-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The InChIKey is OVMPMMXCFLKEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c16-15(17)11-3-1-10(2-4-11)14-7-9-5-12-8-13-6-9/h1-6,8,14H,7H2.
What are the key properties of 4-nitro-N-(pyrimidin-5-ylmethyl)aniline?
4-nitro-N-(pyrimidin-5-ylmethyl)aniline has a molecular weight of 230.23 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(pyrimidin-5-ylmethyl)aniline is sourced from PubChem (CID 62758232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).