(2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone

C16H17IN4O — CID 108755287

IUPAC(2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3I)CC2)ncn1
InChIInChI=1S/C16H17IN4O/c1-12-10-15(19-11-18-12)20-6-8-21(9-7-20)16(22)13-4-2-3-5-14(13)17/h2-5,10-11H,6-9H2,1H3
InChIKeyZVROLBJRLQDLOP-UHFFFAOYSA-N
MW408.24 g/mol
LogP2.35
Rot. Bonds2

About (2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone

(2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 108755287) has the molecular formula C16H17IN4O and a molecular weight of 408.24 g/mol. Its IUPAC name is (2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID108755287
Molecular FormulaC16H17IN4O
Molecular Weight408.24 g/mol
Exact Mass408.04
IUPAC Name(2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccccc3I)CC2)ncn1
InChIInChI=1S/C16H17IN4O/c1-12-10-15(19-11-18-12)20-6-8-21(9-7-20)16(22)13-4-2-3-5-14(13)17/h2-5,10-11H,6-9H2,1H3
InChIKeyZVROLBJRLQDLOP-UHFFFAOYSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 52.35
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

(2-methoxyphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755273
(2-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342183
(2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122341241
(3-methoxyphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755288
(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone
CID 108810847
2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133300459
(3-methoxy-4-methylphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133297538
(2-chloro-6-fluorophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731836
(2-iodophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764373
(2-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072260
(2-fluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703320

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 108755287) is (2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3ccccc3I)CC2)ncn1.
What is the InChIKey of (2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is ZVROLBJRLQDLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN4O/c1-12-10-15(19-11-18-12)20-6-8-21(9-7-20)16(22)13-4-2-3-5-14(13)17/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
(2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 408.24 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 108755287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).