methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate

C13H12BrN3O2 — CID 163934014

IUPACmethyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Br)cc2)nc(N)c1C
InChIInChI=1S/C13H12BrN3O2/c1-7-10(13(18)19-2)16-12(17-11(7)15)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyRLCYBZCQPRPINB-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.58
Rot. Bonds2

About methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate

methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate (PubChem CID 163934014) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate
PubChem CID163934014
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Namemethyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Br)cc2)nc(N)c1C
InChIInChI=1S/C13H12BrN3O2/c1-7-10(13(18)19-2)16-12(17-11(7)15)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyRLCYBZCQPRPINB-UHFFFAOYSA-N
XLogP2.58
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate (CID 163934014) is methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Br)cc2)nc(N)c1C.
What is the InChIKey of methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate?
The InChIKey is RLCYBZCQPRPINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-7-10(13(18)19-2)16-12(17-11(7)15)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H2,15,16,17).
What are the key properties of methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate?
methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate has a molecular weight of 322.16 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 163934014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).