N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide

C9H11Cl3N4O2 — CID 911242

IUPACN-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide
SMILESCC(=O)N[C@H](Oc1cc(C)nc(N)n1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3N4O2/c1-4-3-6(16-8(13)14-4)18-7(9(10,11)12)15-5(2)17/h3,7H,1-2H3,(H,15,17)(H2,13,14,16)/t7-/m1/s1
InChIKeyGESIOVPOGMOALA-SSDOTTSWSA-N
MW313.57 g/mol
LogP1.58
Rot. Bonds3

About N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide

N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide (PubChem CID 911242) has the molecular formula C9H11Cl3N4O2 and a molecular weight of 313.57 g/mol. Its IUPAC name is N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide
PubChem CID911242
Molecular FormulaC9H11Cl3N4O2
Molecular Weight313.57 g/mol
Exact Mass311.99
IUPAC NameN-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide
SMILESCC(=O)N[C@H](Oc1cc(C)nc(N)n1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3N4O2/c1-4-3-6(16-8(13)14-4)18-7(9(10,11)12)15-5(2)17/h3,7H,1-2H3,(H,15,17)(H2,13,14,16)/t7-/m1/s1
InChIKeyGESIOVPOGMOALA-SSDOTTSWSA-N
XLogP1.58
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.57
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 7114834
N-[(1R)-2,2-dichloro-1-[4-methyl-6-[(1R)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethoxy]pyrimidin-2-yl]sulfanylethyl]-2,2-dimethylpropanamide
CID 98175257
N-[(1R)-2,2-dichloro-1-[4-methyl-6-[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethoxy]pyrimidin-2-yl]sulfanylethyl]-2,2-dimethylpropanamide
CID 98175255
N-[(1S)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286534
N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286537
N-[(1R)-2,2,2-trichloro-1-(4-formylphenoxy)ethyl]acetamide
CID 34317073
4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide
CID 3404157
4-(2-amino-6-methylpyrimidin-4-yl)oxybutylcarbamic acid
CID 70082030
methyl 2-amino-6-methylpyrimidine-4-carboxylate
CID 818455
4-methyl-6-octan-2-yloxypyrimidin-2-amine
CID 80861387
benzoic acid;4-chloro-6-methylpyrimidin-2-amine
CID 139144561
4-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 839789

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide?
The IUPAC name of N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide (CID 911242) is N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide?
The canonical SMILES for N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide is CC(=O)N[C@H](Oc1cc(C)nc(N)n1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide?
The InChIKey is GESIOVPOGMOALA-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11Cl3N4O2/c1-4-3-6(16-8(13)14-4)18-7(9(10,11)12)15-5(2)17/h3,7H,1-2H3,(H,15,17)(H2,13,14,16)/t7-/m1/s1.
What are the key properties of N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide?
N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide has a molecular weight of 313.57 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide is sourced from PubChem (CID 911242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).