ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide

C27H42N10O9 — CID 165000300

IUPACethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide
SMILESC=COC(C)=O.CC[C@H]1O[C@@H](n2cnc(N=CN(C)C)nc2=O)CC1O.CN(C)C=Nc1ncn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C12H19N5O3.C11H17N5O4.C4H6O2/c1-4-9-8(18)5-10(20-9)17-7-14-11(15-12(17)19)13-6-16(2)3;1-15(2)5-12-10-13-6-16(11(19)14-10)9-3-7(18)8(4-17)20-9;1-3-6-4(2)5/h6-10,18H,4-5H2,1-3H3;5-9,17-18H,3-4H2,1-2H3;3H,1H2,2H3/t8?,9-,10-;7?,8-,9-;/m11./s1
InChIKeyIDTDHRIIVJBCHU-WIAJXIBQSA-N
MW650.69 g/mol
LogP-0.89
Rot. Bonds9

About ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide

ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 165000300) has the molecular formula C27H42N10O9 and a molecular weight of 650.69 g/mol. Its IUPAC name is ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound Nameethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID165000300
Molecular FormulaC27H42N10O9
Molecular Weight650.69 g/mol
Exact Mass650.31
IUPAC Nameethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide
SMILESC=COC(C)=O.CC[C@H]1O[C@@H](n2cnc(N=CN(C)C)nc2=O)CC1O.CN(C)C=Nc1ncn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C12H19N5O3.C11H17N5O4.C4H6O2/c1-4-9-8(18)5-10(20-9)17-7-14-11(15-12(17)19)13-6-16(2)3;1-15(2)5-12-10-13-6-16(11(19)14-10)9-3-7(18)8(4-17)20-9;1-3-6-4(2)5/h6-10,18H,4-5H2,1-3H3;5-9,17-18H,3-4H2,1-2H3;3H,1H2,2H3/t8?,9-,10-;7?,8-,9-;/m11./s1
InChIKeyIDTDHRIIVJBCHU-WIAJXIBQSA-N
XLogP-0.89
TPSA232.21 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide with MolForge

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Launch Full Analysis

Related Compounds

N'-[5-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide
CID 164960281
N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide
CID 10663607
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(E)-morpholin-4-ylmethylideneamino]-1,3,5-triazin-2-one
CID 170542742
N'-[5-ethenyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 177429063
N'-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide
CID 138958110
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)-1,3,5-triazin-2-one
CID 123274852
N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide
CID 158305345
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;butanedioic acid
CID 53241413
5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
2-(hydroxymethyl)-5-(5-methyl-4-prop-1-en-2-ylimidazol-1-yl)oxolan-3-ol
CID 167126129

Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide (CID 165000300) is ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide is C=COC(C)=O.CC[C@H]1O[C@@H](n2cnc(N=CN(C)C)nc2=O)CC1O.CN(C)C=Nc1ncn([C@H]2CC(O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is IDTDHRIIVJBCHU-WIAJXIBQSA-N. The full InChI is InChI=1S/C12H19N5O3.C11H17N5O4.C4H6O2/c1-4-9-8(18)5-10(20-9)17-7-14-11(15-12(17)19)13-6-16(2)3;1-15(2)5-12-10-13-6-16(11(19)14-10)9-3-7(18)8(4-17)20-9;1-3-6-4(2)5/h6-10,18H,4-5H2,1-3H3;5-9,17-18H,3-4H2,1-2H3;3H,1H2,2H3/t8?,9-,10-;7?,8-,9-;/m11./s1.
What are the key properties of ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide?
ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 650.69 g/mol, XLogP of -0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;N'-[5-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide;N'-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 165000300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).