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

C12H12N4O2 — CID 47350744

IUPACN-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(CCNc2ncccn2)cc1
InChIInChI=1S/C12H12N4O2/c17-16(18)11-4-2-10(3-5-11)6-9-15-12-13-7-1-8-14-12/h1-5,7-8H,6,9H2,(H,13,14,15)
InChIKeyYVTXZQFMIHNTKX-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.04
Rot. Bonds5

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

N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine (PubChem CID 47350744) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
PubChem CID47350744
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC NameN-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(CCNc2ncccn2)cc1
InChIInChI=1S/C12H12N4O2/c17-16(18)11-4-2-10(3-5-11)6-9-15-12-13-7-1-8-14-12/h1-5,7-8H,6,9H2,(H,13,14,15)
InChIKeyYVTXZQFMIHNTKX-UHFFFAOYSA-N
XLogP2.04
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.04
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'}

Analyze N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 62958039
2-[2-(4-nitrophenyl)ethylamino]pyridine-3-carboxylic acid
CID 61218906
5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
CID 133467110
5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine
CID 133418155
2-(4-nitrophenyl)-N-pyrimidin-2-ylacetamide
CID 3575830
2-chloro-N-[2-(4-nitrophenyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 150535612
N-[2-(4-nitrophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65277207
5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 66340336
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519934
N-[2-(4-nitrophenyl)ethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 115611145
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyridin-2-amine
CID 106194233

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine?
The IUPAC name of N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine (CID 47350744) is N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine is O=[N+]([O-])c1ccc(CCNc2ncccn2)cc1.
What is the InChIKey of N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine?
The InChIKey is YVTXZQFMIHNTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c17-16(18)11-4-2-10(3-5-11)6-9-15-12-13-7-1-8-14-12/h1-5,7-8H,6,9H2,(H,13,14,15).
What are the key properties of N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine?
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine has a molecular weight of 244.25 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 47350744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).