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

C14H14BrN3O2 — CID 107916074

IUPACmethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(-c2ccc(C)c(Br)c2)nc1N
InChIInChI=1S/C14H14BrN3O2/c1-7-4-5-9(6-10(7)15)13-17-8(2)11(12(16)18-13)14(19)20-3/h4-6H,1-3H3,(H2,16,17,18)
InChIKeyXEBALXRCISFPLA-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.89
Rot. Bonds2

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

methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 107916074) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID107916074
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Namemethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(-c2ccc(C)c(Br)c2)nc1N
InChIInChI=1S/C14H14BrN3O2/c1-7-4-5-9(6-10(7)15)13-17-8(2)11(12(16)18-13)14(19)20-3/h4-6H,1-3H3,(H2,16,17,18)
InChIKeyXEBALXRCISFPLA-UHFFFAOYSA-N
XLogP2.89
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 107916076
methyl 4-amino-2-(4-methoxy-3-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 116647675
methyl 4-amino-2-(3-fluoro-5-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 116647671
2-(3-bromo-4-methylphenyl)-5-iodo-6-methylpyrimidin-4-amine
CID 105410430
2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 105410474
methyl 4-amino-2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 106820046
methyl 4-amino-2-(3,5-dichloro-2-pyridinyl)-6-methylpyrimidine-5-carboxylate
CID 116647598
5-(3-bromo-4-methylphenyl)-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 69076409
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
methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647511
5-bromo-2-(3-bromo-4-methylphenyl)-N,6-dimethylpyrimidin-4-amine
CID 105410427

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate (CID 107916074) is methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate is COC(=O)c1c(C)nc(-c2ccc(C)c(Br)c2)nc1N.
What is the InChIKey of methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is XEBALXRCISFPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-7-4-5-9(6-10(7)15)13-17-8(2)11(12(16)18-13)14(19)20-3/h4-6H,1-3H3,(H2,16,17,18).
What are the key properties of methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate?
methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 336.19 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 107916074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).