[4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane

C16H30N3O2PS — CID 176680897

IUPAC[4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane
SMILESCCC.CN(c1ccnc(CCS)n1)C1CCC(OPO)CC1
InChIInChI=1S/C13H22N3O2PS.C3H8/c1-16(10-2-4-11(5-3-10)18-19-17)13-6-8-14-12(15-13)7-9-20;1-3-2/h6,8,10-11,17,19-20H,2-5,7,9H2,1H3;3H2,1-2H3
InChIKeyIEQJKHIVFMNQCQ-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.63
Rot. Bonds6

About [4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane

[4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane (PubChem CID 176680897) has the molecular formula C16H30N3O2PS and a molecular weight of 359.48 g/mol. Its IUPAC name is [4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane.

Molecular Properties

Compound Name[4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane
PubChem CID176680897
Molecular FormulaC16H30N3O2PS
Molecular Weight359.48 g/mol
Exact Mass359.18
IUPAC Name[4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane
SMILESCCC.CN(c1ccnc(CCS)n1)C1CCC(OPO)CC1
InChIInChI=1S/C13H22N3O2PS.C3H8/c1-16(10-2-4-11(5-3-10)18-19-17)13-6-8-14-12(15-13)7-9-20;1-3-2/h6,8,10-11,17,19-20H,2-5,7,9H2,1H3;3H2,1-2H3
InChIKeyIEQJKHIVFMNQCQ-UHFFFAOYSA-N
XLogP3.63
TPSA58.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid
CID 176680740
S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine
CID 176680875
4-N-cyclopropyl-4-N-methylpyrimidine-2,4-diamine
CID 70499830
N-cyclobutyl-N,2-dimethylpyrimidin-4-amine
CID 126855791
4-N-cyclobutyl-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 126857010
2-N-ethyl-4-N-methyl-4-N-(4-methylcyclohexyl)pyrimidine-2,4-diamine
CID 80799591
2-N-ethyl-4-N-(4-ethylcyclohexyl)-4-N-methylpyrimidine-2,4-diamine
CID 80808665
4-N-(1-ethylpiperidin-4-yl)-2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 80820786
N-pentan-2-yl-N-(2-propylpyrimidin-4-yl)butanamide
CID 71107027
4-N-methyl-4-N-(2-methylpyrimidin-4-yl)-1-N-propylcyclohexane-1,4-diamine
CID 79122066
cyclobutane;4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexan-1-ol;phosphinous acid
CID 176680712
2-hydrazinyl-N-methyl-N-(4-methylcyclohexyl)pyrimidin-4-amine
CID 80896254

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane?
The IUPAC name of [4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane (CID 176680897) is [4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane.
What is the SMILES notation for [4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane?
The canonical SMILES for [4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane is CCC.CN(c1ccnc(CCS)n1)C1CCC(OPO)CC1.
What is the InChIKey of [4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane?
The InChIKey is IEQJKHIVFMNQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O2PS.C3H8/c1-16(10-2-4-11(5-3-10)18-19-17)13-6-8-14-12(15-13)7-9-20;1-3-2/h6,8,10-11,17,19-20H,2-5,7,9H2,1H3;3H2,1-2H3.
What are the key properties of [4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane?
[4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane has a molecular weight of 359.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane is sourced from PubChem (CID 176680897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).