2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

C12H15BrN4O3S — CID 115586809

IUPAC2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H15BrN4O3S/c13-9-5-14-12(15-6-9)17-3-1-16(2-4-17)10(18)7-21-8-11(19)20/h5-6H,1-4,7-8H2,(H,19,20)
InChIKeyVEVNRUDQROHVNJ-UHFFFAOYSA-N
MW375.25 g/mol
LogP0.71
Rot. Bonds5

About 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 115586809) has the molecular formula C12H15BrN4O3S and a molecular weight of 375.25 g/mol. Its IUPAC name is 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID115586809
Molecular FormulaC12H15BrN4O3S
Molecular Weight375.25 g/mol
Exact Mass374.00
IUPAC Name2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H15BrN4O3S/c13-9-5-14-12(15-6-9)17-3-1-16(2-4-17)10(18)7-21-8-11(19)20/h5-6H,1-4,7-8H2,(H,19,20)
InChIKeyVEVNRUDQROHVNJ-UHFFFAOYSA-N
XLogP0.71
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 115586809) is 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is VEVNRUDQROHVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3S/c13-9-5-14-12(15-6-9)17-3-1-16(2-4-17)10(18)7-21-8-11(19)20/h5-6H,1-4,7-8H2,(H,19,20).
What are the key properties of 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 375.25 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 115586809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).