[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone

C15H14BrIN4O — CID 46463806

IUPAC[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C15H14BrIN4O/c16-12-9-18-15(19-10-12)21-6-4-20(5-7-21)14(22)11-2-1-3-13(17)8-11/h1-3,8-10H,4-7H2
InChIKeyUCRLTZPPELVPQD-UHFFFAOYSA-N
MW473.11 g/mol
LogP2.81
Rot. Bonds2

About [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone

[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone (PubChem CID 46463806) has the molecular formula C15H14BrIN4O and a molecular weight of 473.11 g/mol. Its IUPAC name is [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone
PubChem CID46463806
Molecular FormulaC15H14BrIN4O
Molecular Weight473.11 g/mol
Exact Mass471.94
IUPAC Name[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C15H14BrIN4O/c16-12-9-18-15(19-10-12)21-6-4-20(5-7-21)14(22)11-2-1-3-13(17)8-11/h1-3,8-10H,4-7H2
InChIKeyUCRLTZPPELVPQD-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.11
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 46464002
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
(3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9048317
(3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342185
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26240000
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 46455043
(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
[4-(chloromethyl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 63397891

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone?
The IUPAC name of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone (CID 46463806) is [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone is O=C(c1cccc(I)c1)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone?
The InChIKey is UCRLTZPPELVPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrIN4O/c16-12-9-18-15(19-10-12)21-6-4-20(5-7-21)14(22)11-2-1-3-13(17)8-11/h1-3,8-10H,4-7H2.
What are the key properties of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone?
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone has a molecular weight of 473.11 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 46463806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).