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

C17H21N3O3 — CID 54851778

IUPACethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N)nc1COc1ccc(C)cc1C
InChIInChI=1S/C17H21N3O3/c1-5-22-16(21)15-12(4)19-17(18)20-13(15)9-23-14-7-6-10(2)8-11(14)3/h6-8H,5,9H2,1-4H3,(H2,18,19,20)
InChIKeyKKAJXXOPTLNSPE-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.74
Rot. Bonds5

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

ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate (PubChem CID 54851778) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate
PubChem CID54851778
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N)nc1COc1ccc(C)cc1C
InChIInChI=1S/C17H21N3O3/c1-5-22-16(21)15-12(4)19-17(18)20-13(15)9-23-14-7-6-10(2)8-11(14)3/h6-8H,5,9H2,1-4H3,(H2,18,19,20)
InChIKeyKKAJXXOPTLNSPE-UHFFFAOYSA-N
XLogP2.74
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-[(2,4-dimethylphenoxy)methyl]-N-ethyl-6-methylpyrimidine-5-carboxamide
CID 54853917
ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate
CID 54851197
ethyl 2-amino-4-[(4-methoxyphenoxy)methyl]-6-methylpyrimidine-5-carboxylate
CID 54851405
ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate
CID 54851574
2-amino-4-[(4-bromo-2-methylphenoxy)methyl]-6-methylpyrimidine-5-carboxamide
CID 54850715
2-amino-4-[(2,5-dimethylphenoxy)methyl]-N,6-dimethylpyrimidine-5-carboxamide
CID 54853723
2-amino-4-methyl-6-[(4-methylphenoxy)methyl]pyrimidine-5-carboxamide
CID 54851072
N-(4,6-diamino-1,3,5-triazin-2-yl)-2-(2,4-dimethylphenoxy)acetamide
CID 70962503
2-amino-4-[(2-bromo-4-tert-butylphenoxy)methyl]-6-methylpyrimidine-5-carboxamide
CID 54851170
2-amino-N-ethyl-4-methyl-6-[(3-methylphenoxy)methyl]pyrimidine-5-carboxamide
CID 54853624
ethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1271174
2-amino-4-[(2,4-ditert-butylphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
CID 54850590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate (CID 54851778) is ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N)nc1COc1ccc(C)cc1C.
What is the InChIKey of ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate?
The InChIKey is KKAJXXOPTLNSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-5-22-16(21)15-12(4)19-17(18)20-13(15)9-23-14-7-6-10(2)8-11(14)3/h6-8H,5,9H2,1-4H3,(H2,18,19,20).
What are the key properties of ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate?
ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.74, 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-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 54851778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).