2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine

C25H27N3O3 — CID 69183915

IUPAC2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine
SMILESO=[N+]([O-])c1ccc(Oc2cc(CCCc3ccccc3)nc(C3CCCCC3)n2)cc1
InChIInChI=1S/C25H27N3O3/c29-28(30)22-14-16-23(17-15-22)31-24-18-21(13-7-10-19-8-3-1-4-9-19)26-25(27-24)20-11-5-2-6-12-20/h1,3-4,8-9,14-18,20H,2,5-7,10-13H2
InChIKeyNBJYIVMJXOCIHA-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.40
Rot. Bonds8

About 2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine

2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine (PubChem CID 69183915) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine.

Molecular Properties

Compound Name2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine
PubChem CID69183915
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine
SMILESO=[N+]([O-])c1ccc(Oc2cc(CCCc3ccccc3)nc(C3CCCCC3)n2)cc1
InChIInChI=1S/C25H27N3O3/c29-28(30)22-14-16-23(17-15-22)31-24-18-21(13-7-10-19-8-3-1-4-9-19)26-25(27-24)20-11-5-2-6-12-20/h1,3-4,8-9,14-18,20H,2,5-7,10-13H2
InChIKeyNBJYIVMJXOCIHA-UHFFFAOYSA-N
XLogP6.40
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-cyclopropyl-4-methyl-6-(4-nitrophenoxy)pyrimidine
CID 122135394
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
4-(4-nitrophenyl)-6-(3-phenylpropyl)-2-piperazin-1-ylpyrimidine
CID 69184969
2-phenoxy-6-(3-phenylpropyl)pyridine
CID 59649755
2-cyclopropyl-6-phenoxypyrimidin-4-amine
CID 80965794
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033628
(4-nitrophenyl) (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 166545198
4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine
CID 20536583
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
2-cyclopropyl-6-(2-nitrophenoxy)pyrimidin-4-amine
CID 80965952

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine?
The IUPAC name of 2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine (CID 69183915) is 2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine.
What is the SMILES notation for 2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine?
The canonical SMILES for 2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine is O=[N+]([O-])c1ccc(Oc2cc(CCCc3ccccc3)nc(C3CCCCC3)n2)cc1.
What is the InChIKey of 2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine?
The InChIKey is NBJYIVMJXOCIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-28(30)22-14-16-23(17-15-22)31-24-18-21(13-7-10-19-8-3-1-4-9-19)26-25(27-24)20-11-5-2-6-12-20/h1,3-4,8-9,14-18,20H,2,5-7,10-13H2.
What are the key properties of 2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine?
2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine has a molecular weight of 417.51 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-(4-nitrophenoxy)-6-(3-phenylpropyl)pyrimidine is sourced from PubChem (CID 69183915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).