3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline

C14H16IN5 — CID 116648720

IUPAC3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline
SMILESNc1cccc(N2CCN(c3ncc(I)cn3)CC2)c1
InChIInChI=1S/C14H16IN5/c15-11-9-17-14(18-10-11)20-6-4-19(5-7-20)13-3-1-2-12(16)8-13/h1-3,8-10H,4-7,16H2
InChIKeyYBNDGTYCLJFGAY-UHFFFAOYSA-N
MW381.22 g/mol
LogP1.99
Rot. Bonds2

About 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline

3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline (PubChem CID 116648720) has the molecular formula C14H16IN5 and a molecular weight of 381.22 g/mol. Its IUPAC name is 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline
PubChem CID116648720
Molecular FormulaC14H16IN5
Molecular Weight381.22 g/mol
Exact Mass381.05
IUPAC Name3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline
SMILESNc1cccc(N2CCN(c3ncc(I)cn3)CC2)c1
InChIInChI=1S/C14H16IN5/c15-11-9-17-14(18-10-11)20-6-4-19(5-7-20)13-3-1-2-12(16)8-13/h1-3,8-10H,4-7,16H2
InChIKeyYBNDGTYCLJFGAY-UHFFFAOYSA-N
XLogP1.99
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-fluorophenyl)piperazin-1-yl]aniline
CID 28799981
3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline
CID 114836432
3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline
CID 114869657
3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline
CID 175775411
[3-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 82514499
5-methyl-2-(4-phenylpiperazin-1-yl)pyrimidine
CID 30182677
3-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 80694905
3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)aniline
CID 63015338
5-iodo-2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine
CID 115620486
3-[4-(cyclopentylmethyl)piperazin-1-yl]aniline
CID 61344824
3-(4-ethyl-1,4-diazepan-1-yl)aniline
CID 22330011
3-(3,6-dihydro-2H-pyridin-1-yl)aniline
CID 130964450

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline?
The IUPAC name of 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline (CID 116648720) is 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline.
What is the SMILES notation for 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline?
The canonical SMILES for 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline is Nc1cccc(N2CCN(c3ncc(I)cn3)CC2)c1.
What is the InChIKey of 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline?
The InChIKey is YBNDGTYCLJFGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN5/c15-11-9-17-14(18-10-11)20-6-4-19(5-7-20)13-3-1-2-12(16)8-13/h1-3,8-10H,4-7,16H2.
What are the key properties of 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline?
3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline has a molecular weight of 381.22 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]aniline is sourced from PubChem (CID 116648720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).