5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine

C18H16N4O2 — CID 133467183

IUPAC5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16N4O2/c1-13(21-18-19-11-17(12-20-18)22(23)24)14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-13H,1H3,(H,19,20,21)
InChIKeyAOKUNMSCKVPCCF-UHFFFAOYSA-N
MW320.35 g/mol
LogP4.22
Rot. Bonds5

About 5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine

5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine (PubChem CID 133467183) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
PubChem CID133467183
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16N4O2/c1-13(21-18-19-11-17(12-20-18)22(23)24)14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-13H,1H3,(H,19,20,21)
InChIKeyAOKUNMSCKVPCCF-UHFFFAOYSA-N
XLogP4.22
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.22
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-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
CID 141139624
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
CID 138041672
N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine
CID 133473913
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine
CID 99802727
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine
CID 21157439
N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine
CID 133467239
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375704

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine (CID 133467183) is 5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine is CC(Nc1ncc([N+](=O)[O-])cn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine?
The InChIKey is AOKUNMSCKVPCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-13(21-18-19-11-17(12-20-18)22(23)24)14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-13H,1H3,(H,19,20,21).
What are the key properties of 5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine?
5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine has a molecular weight of 320.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 133467183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).