4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one

C18H19BrN4O2S — CID 653684

IUPAC4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CSc1nccc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H19BrN4O2S/c1-18(2)16(25)20-9-10-23(18)15(24)11-26-17-21-8-7-14(22-17)12-3-5-13(19)6-4-12/h3-8H,9-11H2,1-2H3,(H,20,25)
InChIKeyVCZAFQCBKHGVFB-UHFFFAOYSA-N
MW435.35 g/mol
LogP2.74
Rot. Bonds4

About 4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one

4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one (PubChem CID 653684) has the molecular formula C18H19BrN4O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is 4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one
PubChem CID653684
Molecular FormulaC18H19BrN4O2S
Molecular Weight435.35 g/mol
Exact Mass434.04
IUPAC Name4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CSc1nccc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H19BrN4O2S/c1-18(2)16(25)20-9-10-23(18)15(24)11-26-17-21-8-7-14(22-17)12-3-5-13(19)6-4-12/h3-8H,9-11H2,1-2H3,(H,20,25)
InChIKeyVCZAFQCBKHGVFB-UHFFFAOYSA-N
XLogP2.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one (CID 653684) is 4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)CSc1nccc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is VCZAFQCBKHGVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2S/c1-18(2)16(25)20-9-10-23(18)15(24)11-26-17-21-8-7-14(22-17)12-3-5-13(19)6-4-12/h3-8H,9-11H2,1-2H3,(H,20,25).
What are the key properties of 4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one?
4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 435.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanylacetyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 653684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).