N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine

C20H26N4O4 — CID 23495218

IUPACN-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
SMILESCCCCOc1ccc(Nc2ncnc(OC3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H26N4O4/c1-2-3-13-27-16-11-9-15(10-12-16)23-19-18(24(25)26)20(22-14-21-19)28-17-7-5-4-6-8-17/h9-12,14,17H,2-8,13H2,1H3,(H,21,22,23)
InChIKeyGTCMHUWDGUMMHN-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.02
Rot. Bonds9

About N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine

N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine (PubChem CID 23495218) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
PubChem CID23495218
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC NameN-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
SMILESCCCCOc1ccc(Nc2ncnc(OC3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H26N4O4/c1-2-3-13-27-16-11-9-15(10-12-16)23-19-18(24(25)26)20(22-14-21-19)28-17-7-5-4-6-8-17/h9-12,14,17H,2-8,13H2,1H3,(H,21,22,23)
InChIKeyGTCMHUWDGUMMHN-UHFFFAOYSA-N
XLogP5.02
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533794
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23480737
6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 22530624
6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539024
1-(6-cyclohexyloxy-5-nitropyrimidin-4-yl)-2-phenylhydrazine
CID 22526760
6-cyclohexyloxy-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525692
dimethyl 5-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486442
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
6-cyclohexyloxy-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527631
6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495089

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine (CID 23495218) is N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine is CCCCOc1ccc(Nc2ncnc(OC3CCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The InChIKey is GTCMHUWDGUMMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-2-3-13-27-16-11-9-15(10-12-16)23-19-18(24(25)26)20(22-14-21-19)28-17-7-5-4-6-8-17/h9-12,14,17H,2-8,13H2,1H3,(H,21,22,23).
What are the key properties of N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine has a molecular weight of 386.45 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23495218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).