5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine

C12H11IN4O2 — CID 66340336

IUPAC5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(CCNc2ncncc2I)cc1
InChIInChI=1S/C12H11IN4O2/c13-11-7-14-8-16-12(11)15-6-5-9-1-3-10(4-2-9)17(18)19/h1-4,7-8H,5-6H2,(H,14,15,16)
InChIKeyYGFOKVIYTHWRNG-UHFFFAOYSA-N
MW370.15 g/mol
LogP2.64
Rot. Bonds5

About 5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine

5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine (PubChem CID 66340336) has the molecular formula C12H11IN4O2 and a molecular weight of 370.15 g/mol. Its IUPAC name is 5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
PubChem CID66340336
Molecular FormulaC12H11IN4O2
Molecular Weight370.15 g/mol
Exact Mass369.99
IUPAC Name5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(CCNc2ncncc2I)cc1
InChIInChI=1S/C12H11IN4O2/c13-11-7-14-8-16-12(11)15-6-5-9-1-3-10(4-2-9)17(18)19/h1-4,7-8H,5-6H2,(H,14,15,16)
InChIKeyYGFOKVIYTHWRNG-UHFFFAOYSA-N
XLogP2.64
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194224
6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194240
N-[2-(4-nitrophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65277207
5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489914
2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 66095940
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 114156623
2-[2-(4-nitrophenyl)ethylamino]pyridine-3-carboxylic acid
CID 61218906
3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 57187539
5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine
CID 133418155
N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66094531
5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
CID 133467110

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine (CID 66340336) is 5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine is O=[N+]([O-])c1ccc(CCNc2ncncc2I)cc1.
What is the InChIKey of 5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The InChIKey is YGFOKVIYTHWRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4O2/c13-11-7-14-8-16-12(11)15-6-5-9-1-3-10(4-2-9)17(18)19/h1-4,7-8H,5-6H2,(H,14,15,16).
What are the key properties of 5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine has a molecular weight of 370.15 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 66340336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).