ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate

C15H16BrN3O2 — CID 114331281

IUPACethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(C)c(Br)c(C)c2)nc1N
InChIInChI=1S/C15H16BrN3O2/c1-4-21-15(20)11-7-18-14(19-13(11)17)10-5-8(2)12(16)9(3)6-10/h5-7H,4H2,1-3H3,(H2,17,18,19)
InChIKeyCURKCBZOMBQJMI-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.28
Rot. Bonds3

About ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate (PubChem CID 114331281) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate
PubChem CID114331281
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Nameethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(C)c(Br)c(C)c2)nc1N
InChIInChI=1S/C15H16BrN3O2/c1-4-21-15(20)11-7-18-14(19-13(11)17)10-5-8(2)12(16)9(3)6-10/h5-7H,4H2,1-3H3,(H2,17,18,19)
InChIKeyCURKCBZOMBQJMI-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

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CID 116646931
ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
CID 82168426
ethyl 4-amino-2-(1,3-thiazol-4-yl)pyrimidine-5-carboxylate
CID 116646861
ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 102972874
ethyl 4-amino-2-(2-methoxy-4-methylphenyl)pyrimidine-5-carboxylate
CID 106793658
ethyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646909
ethyl 4-amino-2-(dimethylamino)pyrimidine-5-carboxylate
CID 71220661
ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029
ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
CID 114213781
ethyl 4-amino-2-(ethoxymethyl)pyrimidine-5-carboxylate
CID 116646813
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423
methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate
CID 116646647

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate (CID 114331281) is ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cc(C)c(Br)c(C)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate?
The InChIKey is CURKCBZOMBQJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-4-21-15(20)11-7-18-14(19-13(11)17)10-5-8(2)12(16)9(3)6-10/h5-7H,4H2,1-3H3,(H2,17,18,19).
What are the key properties of ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-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-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 114331281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).