6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine

C18H22N4O4 — CID 22539024

IUPAC6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCCOc1ccccc1Nc1ncnc(OC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O4/c1-2-25-15-11-7-6-10-14(15)21-17-16(22(23)24)18(20-12-19-17)26-13-8-4-3-5-9-13/h6-7,10-13H,2-5,8-9H2,1H3,(H,19,20,21)
InChIKeyJVDUBTSGQBSFGF-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.24
Rot. Bonds7

About 6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine

6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine (PubChem CID 22539024) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
PubChem CID22539024
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCCOc1ccccc1Nc1ncnc(OC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O4/c1-2-25-15-11-7-6-10-14(15)21-17-16(22(23)24)18(20-12-19-17)26-13-8-4-3-5-9-13/h6-7,10-13H,2-5,8-9H2,1H3,(H,19,20,21)
InChIKeyJVDUBTSGQBSFGF-UHFFFAOYSA-N
XLogP4.24
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527631
6-cyclohexyloxy-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525692
1-(6-cyclohexyloxy-5-nitropyrimidin-4-yl)-2-phenylhydrazine
CID 22526760
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241
N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23495218
4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22539023
N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23488246
N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492382
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22537743
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22534595

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine (CID 22539024) is 6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine is CCOc1ccccc1Nc1ncnc(OC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is JVDUBTSGQBSFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-25-15-11-7-6-10-14(15)21-17-16(22(23)24)18(20-12-19-17)26-13-8-4-3-5-9-13/h6-7,10-13H,2-5,8-9H2,1H3,(H,19,20,21).
What are the key properties of 6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine?
6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 358.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22539024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).