ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate

C15H16ClN3O3 — CID 54851197

IUPACethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N)nc1COc1ccccc1Cl
InChIInChI=1S/C15H16ClN3O3/c1-3-21-14(20)13-9(2)18-15(17)19-11(13)8-22-12-7-5-4-6-10(12)16/h4-7H,3,8H2,1-2H3,(H2,17,18,19)
InChIKeyAEHVYAGVKBTWLX-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.78
Rot. Bonds5

About ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate

ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate (PubChem CID 54851197) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate
PubChem CID54851197
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Nameethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N)nc1COc1ccccc1Cl
InChIInChI=1S/C15H16ClN3O3/c1-3-21-14(20)13-9(2)18-15(17)19-11(13)8-22-12-7-5-4-6-10(12)16/h4-7H,3,8H2,1-2H3,(H2,17,18,19)
InChIKeyAEHVYAGVKBTWLX-UHFFFAOYSA-N
XLogP2.78
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate
CID 54851574
ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate
CID 54851778
ethyl 2-amino-4-[(4-methoxyphenoxy)methyl]-6-methylpyrimidine-5-carboxylate
CID 54851405
2-amino-4-[(2,4-dichlorophenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
CID 54851529
2-amino-4-[(2-methoxyphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
CID 54851833
ethyl 2-amino-4-(2-ethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 54851455
ethyl 3-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 2743654
ethyl 4-amino-5-chloro-2-methylquinoline-3-carboxylate
CID 11780400
ethyl 4-amino-2-(2-chlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 116647802
2-amino-4-[(4-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylic acid
CID 54851309
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
ethyl 2-amino-4-methyl-6-[2-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylate
CID 54851288

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate (CID 54851197) is ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N)nc1COc1ccccc1Cl.
What is the InChIKey of ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate?
The InChIKey is AEHVYAGVKBTWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-3-21-14(20)13-9(2)18-15(17)19-11(13)8-22-12-7-5-4-6-10(12)16/h4-7H,3,8H2,1-2H3,(H2,17,18,19).
What are the key properties of ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate?
ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 54851197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).