N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine

C17H20N4O3 — CID 23488246

IUPACN-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ncnc1OC1CCCCC1
InChIInChI=1S/C17H20N4O3/c22-21(23)15-16(18-11-13-7-3-1-4-8-13)19-12-20-17(15)24-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,18,19,20)
InChIKeyLZOYWVBKXFAFQS-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.71
Rot. Bonds6

About N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine

N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine (PubChem CID 23488246) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
PubChem CID23488246
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ncnc1OC1CCCCC1
InChIInChI=1S/C17H20N4O3/c22-21(23)15-16(18-11-13-7-3-1-4-8-13)19-12-20-17(15)24-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,18,19,20)
InChIKeyLZOYWVBKXFAFQS-UHFFFAOYSA-N
XLogP3.71
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-chlorophenyl)methyl]-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22538961
1-(6-cyclohexyloxy-5-nitropyrimidin-4-yl)-2-phenylhydrazine
CID 22526760
N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22534595
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
6-cyclohexyloxy-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527631
6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539024
4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23487701
4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine
CID 22534102
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
6-cyclohexyloxy-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525692
N-(5-bromo-2-pyridinyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22531392
N-(4-bromo-2-fluorophenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22537743

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine (CID 23488246) is N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccccc2)ncnc1OC1CCCCC1.
What is the InChIKey of N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The InChIKey is LZOYWVBKXFAFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-21(23)15-16(18-11-13-7-3-1-4-8-13)19-12-20-17(15)24-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,18,19,20).
What are the key properties of N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine has a molecular weight of 328.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23488246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).