5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one

C12H18IN3O2 — CID 66340896

IUPAC5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCNC2CCOCC2)c(=O)c1I
InChIInChI=1S/C12H18IN3O2/c1-9-11(13)12(17)16(8-15-9)5-4-14-10-2-6-18-7-3-10/h8,10,14H,2-7H2,1H3
InChIKeyHGPRIZQJPYTPHV-UHFFFAOYSA-N
MW363.20 g/mol
LogP0.92
Rot. Bonds4

About 5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one

5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one (PubChem CID 66340896) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one
PubChem CID66340896
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCNC2CCOCC2)c(=O)c1I
InChIInChI=1S/C12H18IN3O2/c1-9-11(13)12(17)16(8-15-9)5-4-14-10-2-6-18-7-3-10/h8,10,14H,2-7H2,1H3
InChIKeyHGPRIZQJPYTPHV-UHFFFAOYSA-N
XLogP0.92
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 50.92
H-Bond Donors ≤ 51
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-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one (CID 66340896) is 5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one is Cc1ncn(CCNC2CCOCC2)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one?
The InChIKey is HGPRIZQJPYTPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-9-11(13)12(17)16(8-15-9)5-4-14-10-2-6-18-7-3-10/h8,10,14H,2-7H2,1H3.
What are the key properties of 5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one?
5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one has a molecular weight of 363.20 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-[2-(oxan-4-ylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66340896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).