4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol

C17H21N5O3 — CID 16719683

IUPAC4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol
SMILESNc1nc(Nc2ccc(O)cc2)nc(OCC2CCCCC2)c1N=O
InChIInChI=1S/C17H21N5O3/c18-15-14(22-24)16(25-10-11-4-2-1-3-5-11)21-17(20-15)19-12-6-8-13(23)9-7-12/h6-9,11,23H,1-5,10H2,(H3,18,19,20,21)
InChIKeyXCMCHMXMPQFOAN-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.87
Rot. Bonds6

About 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol

4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol (PubChem CID 16719683) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol
PubChem CID16719683
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol
SMILESNc1nc(Nc2ccc(O)cc2)nc(OCC2CCCCC2)c1N=O
InChIInChI=1S/C17H21N5O3/c18-15-14(22-24)16(25-10-11-4-2-1-3-5-11)21-17(20-15)19-12-6-8-13(23)9-7-12/h6-9,11,23H,1-5,10H2,(H3,18,19,20,21)
InChIKeyXCMCHMXMPQFOAN-UHFFFAOYSA-N
XLogP3.87
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol?
The IUPAC name of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol (CID 16719683) is 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol?
The canonical SMILES for 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol is Nc1nc(Nc2ccc(O)cc2)nc(OCC2CCCCC2)c1N=O.
What is the InChIKey of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol?
The InChIKey is XCMCHMXMPQFOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c18-15-14(22-24)16(25-10-11-4-2-1-3-5-11)21-17(20-15)19-12-6-8-13(23)9-7-12/h6-9,11,23H,1-5,10H2,(H3,18,19,20,21).
What are the key properties of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol?
4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol has a molecular weight of 343.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 16719683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).