ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate

C14H14ClN3O3 — CID 83180063

IUPACethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Oc2ccc(N)c(Cl)c2)nc1C
InChIInChI=1S/C14H14ClN3O3/c1-3-20-13(19)10-7-17-14(18-8(10)2)21-9-4-5-12(16)11(15)6-9/h4-7H,3,16H2,1-2H3
InChIKeyHMYHWQPBCLGWBP-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate

ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate (PubChem CID 83180063) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate
PubChem CID83180063
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Nameethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Oc2ccc(N)c(Cl)c2)nc1C
InChIInChI=1S/C14H14ClN3O3/c1-3-20-13(19)10-7-17-14(18-8(10)2)21-9-4-5-12(16)11(15)6-9/h4-7H,3,16H2,1-2H3
InChIKeyHMYHWQPBCLGWBP-UHFFFAOYSA-N
XLogP2.99
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-amino-3-methylphenoxy)-4-methylpyrimidine-5-carboxylate
CID 83179221
ethyl 2-(4-amino-3-fluorophenoxy)-4-methylpyrimidine-5-carboxylate
CID 83180062
ethyl 4-amino-3-(3,4-dichlorophenoxy)benzoate
CID 82775766
ethyl 5,6-diamino-2-methylpyridine-3-carboxylate
CID 170959467
ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate
CID 102972448
5-ethoxycarbonyl-4-methylpyrimidin-2-olate
CID 171316032
ethyl 2-iodo-4-methylpyrimidine-5-carboxylate
CID 89308178
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730
2-(4-chloro-3,5-dimethylphenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83181128
ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate
CID 63423263
ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182
ethyl 2-chloro-4-propoxybenzoate
CID 82551799

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate (CID 83180063) is ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(Oc2ccc(N)c(Cl)c2)nc1C.
What is the InChIKey of ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate?
The InChIKey is HMYHWQPBCLGWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-3-20-13(19)10-7-17-14(18-8(10)2)21-9-4-5-12(16)11(15)6-9/h4-7H,3,16H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate?
ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate has a molecular weight of 307.74 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-chlorophenoxy)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 83180063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).