ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate

C17H23F2N3O2 — CID 156890370

IUPACethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate
SMILESCC.CC.COC(=O)c1ccc(-c2nccc(C(F)F)n2)cc1N
InChIInChI=1S/C13H11F2N3O2.2C2H6/c1-20-13(19)8-3-2-7(6-9(8)16)12-17-5-4-10(18-12)11(14)15;2*1-2/h2-6,11H,16H2,1H3;2*1-2H3
InChIKeyDHZSEEABCAZVAI-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.50
Rot. Bonds3

About ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate

ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate (PubChem CID 156890370) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Nameethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate
PubChem CID156890370
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Nameethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate
SMILESCC.CC.COC(=O)c1ccc(-c2nccc(C(F)F)n2)cc1N
InChIInChI=1S/C13H11F2N3O2.2C2H6/c1-20-13(19)8-3-2-7(6-9(8)16)12-17-5-4-10(18-12)11(14)15;2*1-2/h2-6,11H,16H2,1H3;2*1-2H3
InChIKeyDHZSEEABCAZVAI-UHFFFAOYSA-N
XLogP4.50
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(difluoromethyl)pyridine-4-carboxylate
CID 130094864
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 2-amino-4-propanoylbenzoate
CID 134648502
methyl 2-amino-4-(5-chloro-3-pyridinyl)benzoate
CID 176898810
ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate
CID 143307075
3-[4-(dimethoxymethyl)pyrimidin-2-yl]phenol
CID 114016157
methyl 2-amino-4-(fluoromethyl)benzoate
CID 59164407
[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate
CID 1491142
methyl 4-amino-6-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130104973
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate
CID 82572853
methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate
CID 134636195

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate?
The IUPAC name of ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate (CID 156890370) is ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate.
What is the SMILES notation for ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate?
The canonical SMILES for ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate is CC.CC.COC(=O)c1ccc(-c2nccc(C(F)F)n2)cc1N.
What is the InChIKey of ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate?
The InChIKey is DHZSEEABCAZVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2.2C2H6/c1-20-13(19)8-3-2-7(6-9(8)16)12-17-5-4-10(18-12)11(14)15;2*1-2/h2-6,11H,16H2,1H3;2*1-2H3.
What are the key properties of ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate?
ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate has a molecular weight of 339.39 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-amino-4-[4-(difluoromethyl)pyrimidin-2-yl]benzoate is sourced from PubChem (CID 156890370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).