(3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide

C18H22IN5O2 — CID 125483083

IUPAC(3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide
SMILESO=C(C[C@H](CO)N1CCN(c2ncccn2)CC1)Nc1cccc(I)c1
InChIInChI=1S/C18H22IN5O2/c19-14-3-1-4-15(11-14)22-17(26)12-16(13-25)23-7-9-24(10-8-23)18-20-5-2-6-21-18/h1-6,11,16,25H,7-10,12-13H2,(H,22,26)/t16-/m1/s1
InChIKeyXBXCAGFGLAQGFS-MRXNPFEDSA-N
MW467.31 g/mol
LogP1.59
Rot. Bonds6

About (3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide

(3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide (PubChem CID 125483083) has the molecular formula C18H22IN5O2 and a molecular weight of 467.31 g/mol. Its IUPAC name is (3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name(3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide
PubChem CID125483083
Molecular FormulaC18H22IN5O2
Molecular Weight467.31 g/mol
Exact Mass467.08
IUPAC Name(3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide
SMILESO=C(C[C@H](CO)N1CCN(c2ncccn2)CC1)Nc1cccc(I)c1
InChIInChI=1S/C18H22IN5O2/c19-14-3-1-4-15(11-14)22-17(26)12-16(13-25)23-7-9-24(10-8-23)18-20-5-2-6-21-18/h1-6,11,16,25H,7-10,12-13H2,(H,22,26)/t16-/m1/s1
InChIKeyXBXCAGFGLAQGFS-MRXNPFEDSA-N
XLogP1.59
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-iodophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2535856
4-amino-N-methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide
CID 66428194
N-(3-acetamidophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030558
N-(3-iodophenyl)-3,3-diphenylpropanamide
CID 1297500
N-(3-iodophenyl)-3-methylpentanamide
CID 114874887
N-(3-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 17453491
N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542989
N-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 18078446
N-(3-iodophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2952564
N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542873
2-chloro-N-(3-iodophenyl)acetamide
CID 2342100
3-(3-iodoanilino)-3-oxopropanoic acid
CID 62230564

Frequently Asked Questions

What is the IUPAC name of (3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide?
The IUPAC name of (3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide (CID 125483083) is (3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide.
What is the SMILES notation for (3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide?
The canonical SMILES for (3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide is O=C(C[C@H](CO)N1CCN(c2ncccn2)CC1)Nc1cccc(I)c1.
What is the InChIKey of (3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide?
The InChIKey is XBXCAGFGLAQGFS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22IN5O2/c19-14-3-1-4-15(11-14)22-17(26)12-16(13-25)23-7-9-24(10-8-23)18-20-5-2-6-21-18/h1-6,11,16,25H,7-10,12-13H2,(H,22,26)/t16-/m1/s1.
What are the key properties of (3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide?
(3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide has a molecular weight of 467.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-hydroxy-N-(3-iodophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide is sourced from PubChem (CID 125483083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).