methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate

C13H11BrN2O3 — CID 114213931

IUPACmethyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1OCc1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O3/c1-18-13(17)11-6-15-8-16-12(11)19-7-9-2-4-10(14)5-3-9/h2-6,8H,7H2,1H3
InChIKeyXANFGECEOWIKGU-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.60
Rot. Bonds4

About methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate

methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate (PubChem CID 114213931) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate
PubChem CID114213931
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Namemethyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1OCc1ccc(Br)cc1
InChIInChI=1S/C13H11BrN2O3/c1-18-13(17)11-6-15-8-16-12(11)19-7-9-2-4-10(14)5-3-9/h2-6,8H,7H2,1H3
InChIKeyXANFGECEOWIKGU-UHFFFAOYSA-N
XLogP2.60
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate (CID 114213931) is methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate is COC(=O)c1cncnc1OCc1ccc(Br)cc1.
What is the InChIKey of methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate?
The InChIKey is XANFGECEOWIKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-18-13(17)11-6-15-8-16-12(11)19-7-9-2-4-10(14)5-3-9/h2-6,8H,7H2,1H3.
What are the key properties of methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate?
methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate has a molecular weight of 323.15 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromophenyl)methoxy]pyrimidine-5-carboxylate is sourced from PubChem (CID 114213931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).