ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate

C19H18BrN3O3 — CID 54851574

IUPACethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N)nc1COc1ccc2ccccc2c1Br
InChIInChI=1S/C19H18BrN3O3/c1-3-25-18(24)16-11(2)22-19(21)23-14(16)10-26-15-9-8-12-6-4-5-7-13(12)17(15)20/h4-9H,3,10H2,1-2H3,(H2,21,22,23)
InChIKeyFTWNECJHFGNLTA-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.04
Rot. Bonds5

About ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate

ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate (PubChem CID 54851574) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate
PubChem CID54851574
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Nameethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N)nc1COc1ccc2ccccc2c1Br
InChIInChI=1S/C19H18BrN3O3/c1-3-25-18(24)16-11(2)22-19(21)23-14(16)10-26-15-9-8-12-6-4-5-7-13(12)17(15)20/h4-9H,3,10H2,1-2H3,(H2,21,22,23)
InChIKeyFTWNECJHFGNLTA-UHFFFAOYSA-N
XLogP4.04
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate
CID 54851197
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-[(4-bromo-2-methylphenoxy)methyl]-6-methylpyrimidine-5-carboxamide
CID 54850715
2-amino-4-methyl-6-(naphthalen-2-yloxymethyl)pyrimidine-5-carboxamide
CID 54850982
2-amino-4-methyl-6-(naphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 54851615
2-amino-4-[(2-methoxyphenoxy)methyl]-6-methylpyrimidine-5-carbohydrazide
CID 54851833
ethyl 2-amino-4-(2-ethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 54851455
2-amino-4-[(2-bromo-4-tert-butylphenoxy)methyl]-6-methylpyrimidine-5-carboxamide
CID 54851170
ethyl 3-amino-1-bromoisoquinoline-4-carboxylate
CID 14472958
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
1-bromo-2-[(3,5-dimethylphenyl)methoxy]naphthalene
CID 60623254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate (CID 54851574) is ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N)nc1COc1ccc2ccccc2c1Br.
What is the InChIKey of ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate?
The InChIKey is FTWNECJHFGNLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-3-25-18(24)16-11(2)22-19(21)23-14(16)10-26-15-9-8-12-6-4-5-7-13(12)17(15)20/h4-9H,3,10H2,1-2H3,(H2,21,22,23).
What are the key properties of ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate?
ethyl 2-amino-4-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate has a molecular weight of 416.28 g/mol, XLogP of 4.04, 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-[(1-bromonaphthalen-2-yl)oxymethyl]-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 54851574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).