N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine

C17H18N4O5 — CID 23480737

IUPACN-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1OC1CCCCC1
InChIInChI=1S/C17H18N4O5/c22-21(23)15-16(20-11-6-7-13-14(8-11)25-10-24-13)18-9-19-17(15)26-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,19,20)
InChIKeyYXHJZHLYGJVCOE-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.57
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine (PubChem CID 23480737) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
PubChem CID23480737
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1OC1CCCCC1
InChIInChI=1S/C17H18N4O5/c22-21(23)15-16(20-11-6-7-13-14(8-11)25-10-24-13)18-9-19-17(15)26-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,19,20)
InChIKeyYXHJZHLYGJVCOE-UHFFFAOYSA-N
XLogP3.57
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.57
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

6-cyclohexyloxy-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 22530624
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
N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23495218
6-cyclohexyloxy-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 19146561
1-(6-cyclohexyloxy-5-nitropyrimidin-4-yl)-2-phenylhydrazine
CID 22526760
dimethyl 5-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486442
N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23480600
N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22537743
6-cyclohexyloxy-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527631
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine (CID 23480737) is N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc3c(c2)OCO3)ncnc1OC1CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The InChIKey is YXHJZHLYGJVCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c22-21(23)15-16(20-11-6-7-13-14(8-11)25-10-24-13)18-9-19-17(15)26-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine has a molecular weight of 358.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23480737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).