S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine

C17H29N5O2PS- — CID 176680875

IUPACS-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine
SMILES[H]N=P([O-])(OC1CCC(N(C)c2ccnc(CCSN)n2)CC1)C1CCC1
InChIInChI=1S/C17H29N5O2PS/c1-22(17-9-11-20-16(21-17)10-12-26-19)13-5-7-14(8-6-13)24-25(18,23)15-3-2-4-15/h9,11,13-15H,2-8,10,12,19H2,1H3,(H-,18,23)/q-1
InChIKeyVXYUTHQGFZTUOM-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.91
Rot. Bonds8

About S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine

S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine (PubChem CID 176680875) has the molecular formula C17H29N5O2PS- and a molecular weight of 398.49 g/mol. Its IUPAC name is S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine
PubChem CID176680875
Molecular FormulaC17H29N5O2PS-
Molecular Weight398.49 g/mol
Exact Mass398.18
IUPAC NameS-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine
SMILES[H]N=P([O-])(OC1CCC(N(C)c2ccnc(CCSN)n2)CC1)C1CCC1
InChIInChI=1S/C17H29N5O2PS/c1-22(17-9-11-20-16(21-17)10-12-26-19)13-5-7-14(8-6-13)24-25(18,23)15-3-2-4-15/h9,11,13-15H,2-8,10,12,19H2,1H3,(H-,18,23)/q-1
InChIKeyVXYUTHQGFZTUOM-UHFFFAOYSA-N
XLogP2.91
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine with MolForge

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Related Compounds

2-ethenyl-N-methyl-N-[4-[oxido(phenyl)phosphinimyl]oxycyclohexyl]pyrimidin-4-amine
CID 176680717
[4-[methyl-[2-(2-sulfanylethyl)pyrimidin-4-yl]amino]cyclohexyl]oxyphosphinous acid;propane
CID 176680897
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
[4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexyl]oxyphosphinous acid
CID 176680740
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
N-methyl-2-methylsulfanyl-N-(oxan-4-yl)pyrimidin-4-amine
CID 175652021
2-hydrazinyl-N-methyl-N-(4-methylcyclohexyl)pyrimidin-4-amine
CID 80896254
2-N,2-N,4-N-trimethyl-4-N-piperidin-3-ylpyrimidine-2,4-diamine
CID 64830287
cyclobutane;4-[(2-ethenylpyrimidin-4-yl)-methylamino]cyclohexan-1-ol;phosphinous acid
CID 176680712

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine?
The IUPAC name of S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine (CID 176680875) is S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine.
What is the SMILES notation for S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine?
The canonical SMILES for S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine is [H]N=P([O-])(OC1CCC(N(C)c2ccnc(CCSN)n2)CC1)C1CCC1.
What is the InChIKey of S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine?
The InChIKey is VXYUTHQGFZTUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2PS/c1-22(17-9-11-20-16(21-17)10-12-26-19)13-5-7-14(8-6-13)24-25(18,23)15-3-2-4-15/h9,11,13-15H,2-8,10,12,19H2,1H3,(H-,18,23)/q-1.
What are the key properties of S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine?
S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine has a molecular weight of 398.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[[4-[cyclobutyl(oxido)phosphinimyl]oxycyclohexyl]-methylamino]pyrimidin-2-yl]ethyl]thiohydroxylamine is sourced from PubChem (CID 176680875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).