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

C14H14BrN3O2 — CID 116647511

IUPACmethyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(Cc2ccc(Br)cc2)nc1N
InChIInChI=1S/C14H14BrN3O2/c1-8-12(14(19)20-2)13(16)18-11(17-8)7-9-3-5-10(15)6-4-9/h3-6H,7H2,1-2H3,(H2,16,17,18)
InChIKeyNNFQIIBBDGMGCB-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.51
Rot. Bonds3

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

methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate (PubChem CID 116647511) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate
PubChem CID116647511
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Namemethyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(Cc2ccc(Br)cc2)nc1N
InChIInChI=1S/C14H14BrN3O2/c1-8-12(14(19)20-2)13(16)18-11(17-8)7-9-3-5-10(15)6-4-9/h3-6H,7H2,1-2H3,(H2,16,17,18)
InChIKeyNNFQIIBBDGMGCB-UHFFFAOYSA-N
XLogP2.51
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate (CID 116647511) is methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate is COC(=O)c1c(C)nc(Cc2ccc(Br)cc2)nc1N.
What is the InChIKey of methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate?
The InChIKey is NNFQIIBBDGMGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-8-12(14(19)20-2)13(16)18-11(17-8)7-9-3-5-10(15)6-4-9/h3-6H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate?
methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate has a molecular weight of 336.19 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 116647511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).