ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate

C15H16BrN3O2 — CID 107916076

IUPACethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccc(C)c(Br)c2)nc1N
InChIInChI=1S/C15H16BrN3O2/c1-4-21-15(20)12-9(3)18-14(19-13(12)17)10-6-5-8(2)11(16)7-10/h5-7H,4H2,1-3H3,(H2,17,18,19)
InChIKeyXSSHYKNEGKCLKH-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.28
Rot. Bonds3

About ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate

ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 107916076) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID107916076
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Nameethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccc(C)c(Br)c2)nc1N
InChIInChI=1S/C15H16BrN3O2/c1-4-21-15(20)12-9(3)18-14(19-13(12)17)10-6-5-8(2)11(16)7-10/h5-7H,4H2,1-3H3,(H2,17,18,19)
InChIKeyXSSHYKNEGKCLKH-UHFFFAOYSA-N
XLogP3.28
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 107916074
2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine
CID 105410430
methyl 4-amino-2-(4-methoxy-3-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 116647675
ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate
CID 171775930
ethyl 4-amino-6-methyl-2-(4-methylthiophen-3-yl)pyrimidine-5-carboxylate
CID 116647754
ethyl 4-amino-2-(2-chlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 116647802
lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate
CID 165020856
2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 105410474
2-(3-bromo-4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 105410395
3-O-ethyl 5-O-methyl 2-amino-6-methyl-4-(4-methylphenyl)pyridine-3,5-dicarboxylate
CID 71208997
diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 135662920
ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate (CID 107916076) is ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2ccc(C)c(Br)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is XSSHYKNEGKCLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-4-21-15(20)12-9(3)18-14(19-13(12)17)10-6-5-8(2)11(16)7-10/h5-7H,4H2,1-3H3,(H2,17,18,19).
What are the key properties of ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 350.22 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 107916076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).