6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine

C18H20N4O5 — CID 22530624

IUPAC6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ncnc1OC1CCCCC1
InChIInChI=1S/C18H20N4O5/c23-22(24)16-17(19-11-20-18(16)27-13-4-2-1-3-5-13)21-12-6-7-14-15(10-12)26-9-8-25-14/h6-7,10-11,13H,1-5,8-9H2,(H,19,20,21)
InChIKeyUNFHJUXYQWYURC-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.61
Rot. Bonds5

About 6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine

6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine (PubChem CID 22530624) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
PubChem CID22530624
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ncnc1OC1CCCCC1
InChIInChI=1S/C18H20N4O5/c23-22(24)16-17(19-11-20-18(16)27-13-4-2-1-3-5-13)21-12-6-7-14-15(10-12)26-9-8-25-14/h6-7,10-11,13H,1-5,8-9H2,(H,19,20,21)
InChIKeyUNFHJUXYQWYURC-UHFFFAOYSA-N
XLogP3.61
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23480737
6-cyclohexyloxy-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 19146561
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
6-cyclohexyloxy-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525692
methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533794
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23495218
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604
1-(6-cyclohexyloxy-5-nitropyrimidin-4-yl)-2-phenylhydrazine
CID 22526760
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492094
dimethyl 5-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486442
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530519

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine (CID 22530624) is 6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ncnc1OC1CCCCC1.
What is the InChIKey of 6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine?
The InChIKey is UNFHJUXYQWYURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c23-22(24)16-17(19-11-20-18(16)27-13-4-2-1-3-5-13)21-12-6-7-14-15(10-12)26-9-8-25-14/h6-7,10-11,13H,1-5,8-9H2,(H,19,20,21).
What are the key properties of 6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine?
6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine has a molecular weight of 372.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22530624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).