N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine

C14H16N4O2 — CID 133467239

IUPACN-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine
SMILESCCC(Nc1ncc([N+](=O)[O-])cn1)c1ccc(C)cc1
InChIInChI=1S/C14H16N4O2/c1-3-13(11-6-4-10(2)5-7-11)17-14-15-8-12(9-16-14)18(19)20/h4-9,13H,3H2,1-2H3,(H,15,16,17)
InChIKeyUVBLZJQFOZJXAT-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.26
Rot. Bonds5

About N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine

N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine (PubChem CID 133467239) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine
PubChem CID133467239
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine
SMILESCCC(Nc1ncc([N+](=O)[O-])cn1)c1ccc(C)cc1
InChIInChI=1S/C14H16N4O2/c1-3-13(11-6-4-10(2)5-7-11)17-14-15-8-12(9-16-14)18(19)20/h4-9,13H,3H2,1-2H3,(H,15,16,17)
InChIKeyUVBLZJQFOZJXAT-UHFFFAOYSA-N
XLogP3.26
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.26
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

N-[1-(4-methoxyphenyl)propyl]-5-nitropyridin-2-amine
CID 51194316
N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine
CID 30640848
(2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid
CID 122050395
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
CID 133467183
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
N-[1-(4-methylphenyl)propyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 18189683
2-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 61147205
3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
CID 79534888
5-nitro-N-octan-4-ylpyrimidin-2-amine
CID 104626135
N-(1-cyclohexylpropyl)-5-nitropyrimidin-2-amine
CID 55069697
1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 138960109

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine (CID 133467239) is N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine is CCC(Nc1ncc([N+](=O)[O-])cn1)c1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine?
The InChIKey is UVBLZJQFOZJXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-3-13(11-6-4-10(2)5-7-11)17-14-15-8-12(9-16-14)18(19)20/h4-9,13H,3H2,1-2H3,(H,15,16,17).
What are the key properties of N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine?
N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine has a molecular weight of 272.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 133467239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).