5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one

C12H17IN4O2 — CID 66340696

IUPAC5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H17IN4O2/c1-9-14-7-10(13)12(19)17(9)8-11(18)16-5-3-15(2)4-6-16/h7H,3-6,8H2,1-2H3
InChIKeyNDHQNLORLUBHHV-UHFFFAOYSA-N
MW376.20 g/mol
LogP-0.07
Rot. Bonds2

About 5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one

5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 66340696) has the molecular formula C12H17IN4O2 and a molecular weight of 376.20 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
PubChem CID66340696
Molecular FormulaC12H17IN4O2
Molecular Weight376.20 g/mol
Exact Mass376.04
IUPAC Name5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H17IN4O2/c1-9-14-7-10(13)12(19)17(9)8-11(18)16-5-3-15(2)4-6-16/h7H,3-6,8H2,1-2H3
InChIKeyNDHQNLORLUBHHV-UHFFFAOYSA-N
XLogP-0.07
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one (CID 66340696) is 5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one is Cc1ncc(I)c(=O)n1CC(=O)N1CCN(C)CC1.
What is the InChIKey of 5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is NDHQNLORLUBHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN4O2/c1-9-14-7-10(13)12(19)17(9)8-11(18)16-5-3-15(2)4-6-16/h7H,3-6,8H2,1-2H3.
What are the key properties of 5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 376.20 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 66340696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).