5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one

C14H10IN3O — CID 136984654

IUPAC5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc[nH]2)nc(-c2ccccc2)c1I
InChIInChI=1S/C14H10IN3O/c15-11-12(9-5-2-1-3-6-9)17-13(18-14(11)19)10-7-4-8-16-10/h1-8,16H,(H,17,18,19)
InChIKeyHHWWEUOOIKJYMO-UHFFFAOYSA-N
MW363.16 g/mol
LogP3.04
Rot. Bonds2

About 5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one

5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one (PubChem CID 136984654) has the molecular formula C14H10IN3O and a molecular weight of 363.16 g/mol. Its IUPAC name is 5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one
PubChem CID136984654
Molecular FormulaC14H10IN3O
Molecular Weight363.16 g/mol
Exact Mass362.99
IUPAC Name5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc[nH]2)nc(-c2ccccc2)c1I
InChIInChI=1S/C14H10IN3O/c15-11-12(9-5-2-1-3-6-9)17-13(18-14(11)19)10-7-4-8-16-10/h1-8,16H,(H,17,18,19)
InChIKeyHHWWEUOOIKJYMO-UHFFFAOYSA-N
XLogP3.04
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one (CID 136984654) is 5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccc[nH]2)nc(-c2ccccc2)c1I.
What is the InChIKey of 5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one?
The InChIKey is HHWWEUOOIKJYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O/c15-11-12(9-5-2-1-3-6-9)17-13(18-14(11)19)10-7-4-8-16-10/h1-8,16H,(H,17,18,19).
What are the key properties of 5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one?
5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one has a molecular weight of 363.16 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-phenyl-2-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136984654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).