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

C19H18IN5O — CID 122342185

IUPAC(3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(I)c1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C19H18IN5O/c20-16-5-3-4-15(12-16)19(26)25-10-8-24(9-11-25)18-13-17(21-14-22-18)23-6-1-2-7-23/h1-7,12-14H,8-11H2
InChIKeyYNEWQGKHBZEGHL-UHFFFAOYSA-N
MW459.29 g/mol
LogP2.83
Rot. Bonds3

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

(3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122342185) has the molecular formula C19H18IN5O and a molecular weight of 459.29 g/mol. Its IUPAC name is (3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122342185
Molecular FormulaC19H18IN5O
Molecular Weight459.29 g/mol
Exact Mass459.06
IUPAC Name(3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(I)c1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C19H18IN5O/c20-16-5-3-4-15(12-16)19(26)25-10-8-24(9-11-25)18-13-17(21-14-22-18)23-6-1-2-7-23/h1-7,12-14H,8-11H2
InChIKeyYNEWQGKHBZEGHL-UHFFFAOYSA-N
XLogP2.83
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone
CID 121073744
(4-bromophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342182
(2-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342183
(3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337319
[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-quinolin-2-ylmethanone
CID 122341955
[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122341994
cyclopropyl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 71800031
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone
CID 46463806
3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122342900
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
(3-fluoro-4-pyridinyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342101
2,1,3-benzothiadiazol-5-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338197

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122342185) is (3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1cccc(I)c1)N1CCN(c2cc(-n3cccc3)ncn2)CC1.
What is the InChIKey of (3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is YNEWQGKHBZEGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN5O/c20-16-5-3-4-15(12-16)19(26)25-10-8-24(9-11-25)18-13-17(21-14-22-18)23-6-1-2-7-23/h1-7,12-14H,8-11H2.
What are the key properties of (3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 459.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122342185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).