ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate

C17H19N3O3 — CID 54850288

IUPACethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate
SMILESC=C(C)COc1ccccc1-c1cc(C(=O)OCC)nc(N)n1
InChIInChI=1S/C17H19N3O3/c1-4-22-16(21)14-9-13(19-17(18)20-14)12-7-5-6-8-15(12)23-10-11(2)3/h5-9H,2,4,10H2,1,3H3,(H2,18,19,20)
InChIKeyDQQJAEAEGCHOTJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.86
Rot. Bonds6

About ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate

ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate (PubChem CID 54850288) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate
PubChem CID54850288
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate
SMILESC=C(C)COc1ccccc1-c1cc(C(=O)OCC)nc(N)n1
InChIInChI=1S/C17H19N3O3/c1-4-22-16(21)14-9-13(19-17(18)20-14)12-7-5-6-8-15(12)23-10-11(2)3/h5-9H,2,4,10H2,1,3H3,(H2,18,19,20)
InChIKeyDQQJAEAEGCHOTJ-UHFFFAOYSA-N
XLogP2.86
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(2-butoxyphenyl)pyrimidine-4-carboxylic acid
CID 54850304
2-amino-6-(2-prop-2-enoxyphenyl)pyrimidine-4-carboxamide
CID 54852211
2-amino-N-methyl-6-(2-propoxyphenyl)pyrimidine-4-carboxamide
CID 54852313
2-amino-6-[2-(2-methoxyethoxy)phenyl]pyrimidine-4-carbohydrazide
CID 54851651
2-amino-6-(2-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 28799604
3-[2-(2-methylprop-2-enoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117399111
ethyl 2-amino-4-(2-ethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 54851455
ethyl 2-[2-(2-methylprop-2-enoxy)phenyl]-2-oxoacetate
CID 117373306
ethyl 2-amino-6-(3-hexoxyphenyl)pyrimidine-4-carboxylate
CID 54850308
1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
1-(2-methylprop-2-enoxy)-2-phenylbenzene
CID 70267118
2-(2-ethoxycarbonylquinolin-4-yl)oxyacetic acid
CID 68600255

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate (CID 54850288) is ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate is C=C(C)COc1ccccc1-c1cc(C(=O)OCC)nc(N)n1.
What is the InChIKey of ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate?
The InChIKey is DQQJAEAEGCHOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-4-22-16(21)14-9-13(19-17(18)20-14)12-7-5-6-8-15(12)23-10-11(2)3/h5-9H,2,4,10H2,1,3H3,(H2,18,19,20).
What are the key properties of ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate?
ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-[2-(2-methylprop-2-enoxy)phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 54850288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).