4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine

C16H17N3O3S — CID 22534102

IUPAC4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine
SMILESO=[N+]([O-])c1c(OC2CCCCC2)ncnc1Sc1ccccc1
InChIInChI=1S/C16H17N3O3S/c20-19(21)14-15(22-12-7-3-1-4-8-12)17-11-18-16(14)23-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2
InChIKeyVXSBVEWOVFJWIP-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.25
Rot. Bonds5

About 4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine

4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine (PubChem CID 22534102) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine.

Molecular Properties

Compound Name4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine
PubChem CID22534102
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine
SMILESO=[N+]([O-])c1c(OC2CCCCC2)ncnc1Sc1ccccc1
InChIInChI=1S/C16H17N3O3S/c20-19(21)14-15(22-12-7-3-1-4-8-12)17-11-18-16(14)23-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2
InChIKeyVXSBVEWOVFJWIP-UHFFFAOYSA-N
XLogP4.25
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
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

1-(6-cyclohexyloxy-5-nitropyrimidin-4-yl)-2-phenylhydrazine
CID 22526760
N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23488246
N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22534595
4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine
CID 22534103
4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine
CID 23491680
6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539024
6-cyclohexyloxy-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527631
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
N-[(2-chlorophenyl)methyl]-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22538961
4-(4-chlorophenyl)sulfanyl-6-cyclohexyloxypyrimidin-5-amine
CID 19136683
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

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine?
The IUPAC name of 4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine (CID 22534102) is 4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine.
What is the SMILES notation for 4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine?
The canonical SMILES for 4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine is O=[N+]([O-])c1c(OC2CCCCC2)ncnc1Sc1ccccc1.
What is the InChIKey of 4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine?
The InChIKey is VXSBVEWOVFJWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-19(21)14-15(22-12-7-3-1-4-8-12)17-11-18-16(14)23-13-9-5-2-6-10-13/h2,5-6,9-12H,1,3-4,7-8H2.
What are the key properties of 4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine?
4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine has a molecular weight of 331.40 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine is sourced from PubChem (CID 22534102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).