[4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid

C13H20N3O2P — CID 176680740

IUPAC[4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid
SMILESC=Cc1nccc(N(C)C2CCC(OPO)CC2)n1
InChIInChI=1S/C13H20N3O2P/c1-3-12-14-9-8-13(15-12)16(2)10-4-6-11(7-5-10)18-19-17/h3,8-11,17,19H,1,4-7H2,2H3
InChIKeyNKELCRWCAHSVHL-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.38
Rot. Bonds5

About [4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid

[4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid (PubChem CID 176680740) has the molecular formula C13H20N3O2P and a molecular weight of 281.30 g/mol. Its IUPAC name is [4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid.

Molecular Properties

Compound Name[4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid
PubChem CID176680740
Molecular FormulaC13H20N3O2P
Molecular Weight281.30 g/mol
Exact Mass281.13
IUPAC Name[4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid
SMILESC=Cc1nccc(N(C)C2CCC(OPO)CC2)n1
InChIInChI=1S/C13H20N3O2P/c1-3-12-14-9-8-13(15-12)16(2)10-4-6-11(7-5-10)18-19-17/h3,8-11,17,19H,1,4-7H2,2H3
InChIKeyNKELCRWCAHSVHL-UHFFFAOYSA-N
XLogP2.38
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclobutane;4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexan-1-ol;phosphinous acid
CID 176680712
[4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane
CID 176680897
2-ethenyl-N-methyl-N-[4-[oxido(phenyl)phosphinimyl]oxycyclohexyl]pyrimidin-4-amine
CID 176680717
2-ethenyl-N,N-dimethylpyrimidin-4-amine
CID 176680804
4-N-cyclopropyl-4-N-methylpyrimidine-2,4-diamine
CID 70499830
4-N-cyclobutyl-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 126857010
N-cyclobutyl-N,2-dimethylpyrimidin-4-amine
CID 126855791
cyclobutane;[1-(2-ethenylpyrimidin-4-yl)azetidin-3-yl]oxyphosphinous acid;[1-(4-ethenylpyrimidin-2-yl)azetidin-3-yl]oxyphosphinous acid;propane
CID 176680776
2-hydrazinyl-N-methyl-N-(4-methylcyclohexyl)pyrimidin-4-amine
CID 80896254
N-(azetidin-3-yl)-N,2-dimethylpyrimidin-4-amine
CID 66182049
2-N-ethyl-4-N-methyl-4-N-(4-methylcyclohexyl)pyrimidine-2,4-diamine
CID 80799591
S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine
CID 176680875

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid?
The IUPAC name of [4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid (CID 176680740) is [4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid.
What is the SMILES notation for [4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid?
The canonical SMILES for [4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid is C=Cc1nccc(N(C)C2CCC(OPO)CC2)n1.
What is the InChIKey of [4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid?
The InChIKey is NKELCRWCAHSVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N3O2P/c1-3-12-14-9-8-13(15-12)16(2)10-4-6-11(7-5-10)18-19-17/h3,8-11,17,19H,1,4-7H2,2H3.
What are the key properties of [4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid?
[4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid has a molecular weight of 281.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid is sourced from PubChem (CID 176680740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).