[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone

C18H17IN6O — CID 121073744

IUPAC[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C18H17IN6O/c19-15-3-1-2-14(10-15)18(26)24-8-6-23(7-9-24)16-11-17(22-12-21-16)25-5-4-20-13-25/h1-5,10-13H,6-9H2
InChIKeyLEIAUYLCFRDBGD-UHFFFAOYSA-N
MW460.28 g/mol
LogP2.23
Rot. Bonds3

About [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone

[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone (PubChem CID 121073744) has the molecular formula C18H17IN6O and a molecular weight of 460.28 g/mol. Its IUPAC name is [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone
PubChem CID121073744
Molecular FormulaC18H17IN6O
Molecular Weight460.28 g/mol
Exact Mass460.05
IUPAC Name[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone
SMILESO=C(c1cccc(I)c1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C18H17IN6O/c19-15-3-1-2-14(10-15)18(26)24-8-6-23(7-9-24)16-11-17(22-12-21-16)25-5-4-20-13-25/h1-5,10-13H,6-9H2
InChIKeyLEIAUYLCFRDBGD-UHFFFAOYSA-N
XLogP2.23
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342185
2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338197
(3,4-dimethylphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699139
1-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 122338349
furan-3-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338270
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122338324
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 70702690
(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699575
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 122338214
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 121073739
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 56700366
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 50944512

Frequently Asked Questions

What is the IUPAC name of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone?
The IUPAC name of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone (CID 121073744) is [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone is O=C(c1cccc(I)c1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1.
What is the InChIKey of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone?
The InChIKey is LEIAUYLCFRDBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN6O/c19-15-3-1-2-14(10-15)18(26)24-8-6-23(7-9-24)16-11-17(22-12-21-16)25-5-4-20-13-25/h1-5,10-13H,6-9H2.
What are the key properties of [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone?
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone has a molecular weight of 460.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 121073744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).