3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine

C32H55ClF3N6O6P — CID 91377849

IUPAC3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(C(C)C)P(Cl)OCCC#N.CCC1OC(n2cc(/C=C/CNC(=O)C(F)(F)F)c(=O)[nH]c2=O)CC1O.CCN(C(C)C)C(C)C
InChIInChI=1S/C15H18F3N3O5.C9H18ClN2OP.C8H19N/c1-2-10-9(22)6-11(26-10)21-7-8(12(23)20-14(21)25)4-3-5-19-13(24)15(16,17)18;1-8(2)12(9(3)4)14(10)13-7-5-6-11;1-6-9(7(2)3)8(4)5/h3-4,7,9-11,22H,2,5-6H2,1H3,(H,19,24)(H,20,23,25);8-9H,5,7H2,1-4H3;7-8H,6H2,1-5H3/b4-3+;;
InChIKeyXMJPQCBRNXBBHX-CZEFNJPISA-N
MW743.25 g/mol
LogP5.91
Rot. Bonds14

About 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine

3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 91377849) has the molecular formula C32H55ClF3N6O6P and a molecular weight of 743.25 g/mol. Its IUPAC name is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine
PubChem CID91377849
Molecular FormulaC32H55ClF3N6O6P
Molecular Weight743.25 g/mol
Exact Mass742.36
IUPAC Name3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(C(C)C)P(Cl)OCCC#N.CCC1OC(n2cc(/C=C/CNC(=O)C(F)(F)F)c(=O)[nH]c2=O)CC1O.CCN(C(C)C)C(C)C
InChIInChI=1S/C15H18F3N3O5.C9H18ClN2OP.C8H19N/c1-2-10-9(22)6-11(26-10)21-7-8(12(23)20-14(21)25)4-3-5-19-13(24)15(16,17)18;1-8(2)12(9(3)4)14(10)13-7-5-6-11;1-6-9(7(2)3)8(4)5/h3-4,7,9-11,22H,2,5-6H2,1H3,(H,19,24)(H,20,23,25);8-9H,5,7H2,1-4H3;7-8H,6H2,1-5H3/b4-3+;;
InChIKeyXMJPQCBRNXBBHX-CZEFNJPISA-N
XLogP5.91
TPSA152.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.25
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

5-[(E)-but-1-enyl]-1-(5-ethyl-4-hydroxyoxolan-2-yl)pyrimidine-2,4-dione
CID 20662327
3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 158211513
2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide
CID 171608106
N-[3-[1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 91575958
3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 131874224
N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 123979274
2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane
CID 159623249
CID 102089075
CID 102089075
3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 121290959
[(2R,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-[2,4-dioxo-5-[8-[(2,2,2-trifluoroacetyl)amino]oct-1-ynyl]pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 10557016
(E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide
CID 87172321
ethyl 2-[[(2S,3S,5R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-ethoxy-2-oxoethyl)amino]acetate
CID 101051021

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine?
The IUPAC name of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine (CID 91377849) is 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine?
The canonical SMILES for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine is CC(C)N(C(C)C)P(Cl)OCCC#N.CCC1OC(n2cc(/C=C/CNC(=O)C(F)(F)F)c(=O)[nH]c2=O)CC1O.CCN(C(C)C)C(C)C.
What is the InChIKey of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine?
The InChIKey is XMJPQCBRNXBBHX-CZEFNJPISA-N. The full InChI is InChI=1S/C15H18F3N3O5.C9H18ClN2OP.C8H19N/c1-2-10-9(22)6-11(26-10)21-7-8(12(23)20-14(21)25)4-3-5-19-13(24)15(16,17)18;1-8(2)12(9(3)4)14(10)13-7-5-6-11;1-6-9(7(2)3)8(4)5/h3-4,7,9-11,22H,2,5-6H2,1H3,(H,19,24)(H,20,23,25);8-9H,5,7H2,1-4H3;7-8H,6H2,1-5H3/b4-3+;;.
What are the key properties of 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine?
3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 743.25 g/mol, XLogP of 5.91, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 91377849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).