6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione

C16H18IN5O3 — CID 1396805

IUPAC6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCN1CCN(N=Cc2c(O)n(-c3ccc(I)cc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H18IN5O3/c1-20-6-8-21(9-7-20)18-10-13-14(23)19-16(25)22(15(13)24)12-4-2-11(17)3-5-12/h2-5,10,24H,6-9H2,1H3,(H,19,23,25)
InChIKeyRYNIOGILPXXWDH-UHFFFAOYSA-N
MW455.26 g/mol
LogP0.42
Rot. Bonds3

About 6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione

6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 1396805) has the molecular formula C16H18IN5O3 and a molecular weight of 455.26 g/mol. Its IUPAC name is 6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione
PubChem CID1396805
Molecular FormulaC16H18IN5O3
Molecular Weight455.26 g/mol
Exact Mass455.05
IUPAC Name6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCN1CCN(N=Cc2c(O)n(-c3ccc(I)cc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H18IN5O3/c1-20-6-8-21(9-7-20)18-10-13-14(23)19-16(25)22(15(13)24)12-4-2-11(17)3-5-12/h2-5,10,24H,6-9H2,1H3,(H,19,23,25)
InChIKeyRYNIOGILPXXWDH-UHFFFAOYSA-N
XLogP0.42
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione (CID 1396805) is 6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione is CN1CCN(N=Cc2c(O)n(-c3ccc(I)cc3)c(=O)[nH]c2=O)CC1.
What is the InChIKey of 6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is RYNIOGILPXXWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN5O3/c1-20-6-8-21(9-7-20)18-10-13-14(23)19-16(25)22(15(13)24)12-4-2-11(17)3-5-12/h2-5,10,24H,6-9H2,1H3,(H,19,23,25).
What are the key properties of 6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione?
6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 455.26 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 1396805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).