N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide

C14H21ClN6O2 — CID 158305345

IUPACN'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide
SMILESCCC1OC(n2cnc3c2NC(N=CN(C)C)=NC3Cl)CC1O
InChIInChI=1S/C14H21ClN6O2/c1-4-9-8(22)5-10(23-9)21-7-16-11-12(15)18-14(19-13(11)21)17-6-20(2)3/h6-10,12,22H,4-5H2,1-3H3,(H,18,19)
InChIKeyNJKBSHHKICTFMA-UHFFFAOYSA-N
MW340.82 g/mol
LogP1.55
Rot. Bonds3

About N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide

N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 158305345) has the molecular formula C14H21ClN6O2 and a molecular weight of 340.82 g/mol. Its IUPAC name is N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID158305345
Molecular FormulaC14H21ClN6O2
Molecular Weight340.82 g/mol
Exact Mass340.14
IUPAC NameN'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide
SMILESCCC1OC(n2cnc3c2NC(N=CN(C)C)=NC3Cl)CC1O
InChIInChI=1S/C14H21ClN6O2/c1-4-9-8(22)5-10(23-9)21-7-16-11-12(15)18-14(19-13(11)21)17-6-20(2)3/h6-10,12,22H,4-5H2,1-3H3,(H,18,19)
InChIKeyNJKBSHHKICTFMA-UHFFFAOYSA-N
XLogP1.55
TPSA87.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N'-[5-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide
CID 164960281
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
N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177465625
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
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
5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-ethyloxolan-3-ol
CID 21344783
N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 54094116
N-[6-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-2-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 100979488
ethane;5-(4-ethyl-5-methylimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 176926407
N'-[5-ethynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 175676474
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
2-amino-6-(butan-2-yldisulfanyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-ol
CID 146424765

Frequently Asked Questions

What is the IUPAC name of N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide (CID 158305345) is N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide is CCC1OC(n2cnc3c2NC(N=CN(C)C)=NC3Cl)CC1O.
What is the InChIKey of N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is NJKBSHHKICTFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN6O2/c1-4-9-8(22)5-10(23-9)21-7-16-11-12(15)18-14(19-13(11)21)17-6-20(2)3/h6-10,12,22H,4-5H2,1-3H3,(H,18,19).
What are the key properties of N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide?
N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 340.82 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-chloro-9-(5-ethyl-4-hydroxyoxolan-2-yl)-3,6-dihydropurin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 158305345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).