N-(4-butylphenyl)-5-nitropyrimidin-2-amine

C14H16N4O2 — CID 133466896

IUPACN-(4-butylphenyl)-5-nitropyrimidin-2-amine
SMILESCCCCc1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C14H16N4O2/c1-2-3-4-11-5-7-12(8-6-11)17-14-15-9-13(10-16-14)18(19)20/h5-10H,2-4H2,1H3,(H,15,16,17)
InChIKeyBGGGZEMFTNWXKX-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.47
Rot. Bonds6

About N-(4-butylphenyl)-5-nitropyrimidin-2-amine

N-(4-butylphenyl)-5-nitropyrimidin-2-amine (PubChem CID 133466896) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-(4-butylphenyl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-butylphenyl)-5-nitropyrimidin-2-amine
PubChem CID133466896
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-(4-butylphenyl)-5-nitropyrimidin-2-amine
SMILESCCCCc1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C14H16N4O2/c1-2-3-4-11-5-7-12(8-6-11)17-14-15-9-13(10-16-14)18(19)20/h5-10H,2-4H2,1H3,(H,15,16,17)
InChIKeyBGGGZEMFTNWXKX-UHFFFAOYSA-N
XLogP3.47
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.47
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,N-diethyl-4-[(5-nitropyrimidin-2-yl)amino]benzamide
CID 133467286
N-[4-(imidazol-1-ylmethyl)phenyl]-5-nitropyrimidin-2-amine
CID 133467421
4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478375
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478495
N-(4-butylphenyl)-3-nitrobenzenecarbothioamide
CID 3005910
N-naphthalen-2-yl-5-nitropyrimidin-2-amine
CID 2863534
N-(4-butylphenyl)-2-(4-nitroanilino)acetamide
CID 9082113
2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine
CID 23818931
6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478392
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
5-nitro-N-octan-4-ylpyrimidin-2-amine
CID 104626135

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-5-nitropyrimidin-2-amine?
The IUPAC name of N-(4-butylphenyl)-5-nitropyrimidin-2-amine (CID 133466896) is N-(4-butylphenyl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-(4-butylphenyl)-5-nitropyrimidin-2-amine?
The canonical SMILES for N-(4-butylphenyl)-5-nitropyrimidin-2-amine is CCCCc1ccc(Nc2ncc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-(4-butylphenyl)-5-nitropyrimidin-2-amine?
The InChIKey is BGGGZEMFTNWXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-3-4-11-5-7-12(8-6-11)17-14-15-9-13(10-16-14)18(19)20/h5-10H,2-4H2,1H3,(H,15,16,17).
What are the key properties of N-(4-butylphenyl)-5-nitropyrimidin-2-amine?
N-(4-butylphenyl)-5-nitropyrimidin-2-amine has a molecular weight of 272.31 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 133466896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).