tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate

C16H16Br2N2O3 — CID 11339734

IUPACtert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(-c2cccc(Br)c2)ncc(Br)c1=O
InChIInChI=1S/C16H16Br2N2O3/c1-16(2,3)23-13(21)9-20-14(19-8-12(18)15(20)22)10-5-4-6-11(17)7-10/h4-8H,9H2,1-3H3
InChIKeySEAHQRRUWBSCPV-UHFFFAOYSA-N
MW444.12 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate

tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate (PubChem CID 11339734) has the molecular formula C16H16Br2N2O3 and a molecular weight of 444.12 g/mol. Its IUPAC name is tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
PubChem CID11339734
Molecular FormulaC16H16Br2N2O3
Molecular Weight444.12 g/mol
Exact Mass441.95
IUPAC Nametert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(-c2cccc(Br)c2)ncc(Br)c1=O
InChIInChI=1S/C16H16Br2N2O3/c1-16(2,3)23-13(21)9-20-14(19-8-12(18)15(20)22)10-5-4-6-11(17)7-10/h4-8H,9H2,1-3H3
InChIKeySEAHQRRUWBSCPV-UHFFFAOYSA-N
XLogP3.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.12
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate (CID 11339734) is tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(-c2cccc(Br)c2)ncc(Br)c1=O.
What is the InChIKey of tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate?
The InChIKey is SEAHQRRUWBSCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N2O3/c1-16(2,3)23-13(21)9-20-14(19-8-12(18)15(20)22)10-5-4-6-11(17)7-10/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate?
tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate has a molecular weight of 444.12 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 11339734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).