2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate

C9H10Cl3N3O3 — CID 86245271

IUPAC2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate
SMILESCCOc1ncncc1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3N3O3/c1-2-17-7-6(3-13-5-14-7)15-8(16)18-4-9(10,11)12/h3,5H,2,4H2,1H3,(H,15,16)
InChIKeyRDJYPDXOIVYAQZ-UHFFFAOYSA-N
MW314.56 g/mol
LogP2.79
Rot. Bonds4

About 2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate

2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate (PubChem CID 86245271) has the molecular formula C9H10Cl3N3O3 and a molecular weight of 314.56 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate
PubChem CID86245271
Molecular FormulaC9H10Cl3N3O3
Molecular Weight314.56 g/mol
Exact Mass312.98
IUPAC Name2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate
SMILESCCOc1ncncc1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3N3O3/c1-2-17-7-6(3-13-5-14-7)15-8(16)18-4-9(10,11)12/h3,5H,2,4H2,1H3,(H,15,16)
InChIKeyRDJYPDXOIVYAQZ-UHFFFAOYSA-N
XLogP2.79
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.56
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl N-pyrazin-2-ylcarbamate
CID 68777403
2,2,2-trichloroethyl N-(5-methyl-1,2-oxazol-3-yl)carbamate
CID 86245081
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
(2R)-2-amino-N-(4-methoxypyrimidin-5-yl)propanamide
CID 131207179
butyl 2-purin-7-yl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
CID 70625701
2,2,2-trichloroethyl N-(3-tert-butyl-1,2-oxazol-5-yl)carbamate
CID 66728713
5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid
CID 22046709
2,2,2-trichloroethyl N-(3-methyl-1,2,4-thiadiazol-5-yl)carbamate
CID 86625501
diethyl pyrimidine-4,5-dicarboxylate
CID 13000769
5-[(5-chloro-2-ethoxy-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 118332400
2-amino-N-(2-ethoxy-3-pyridinyl)-2-ethylbutanamide
CID 79809690
(2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 22819001

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate (CID 86245271) is 2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate is CCOc1ncncc1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate?
The InChIKey is RDJYPDXOIVYAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl3N3O3/c1-2-17-7-6(3-13-5-14-7)15-8(16)18-4-9(10,11)12/h3,5H,2,4H2,1H3,(H,15,16).
What are the key properties of 2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate?
2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate has a molecular weight of 314.56 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(4-ethoxypyrimidin-5-yl)carbamate is sourced from PubChem (CID 86245271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).