5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one

C9H12IN3O — CID 102819835

IUPAC5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1C[C@H]1CCCN1
InChIInChI=1S/C9H12IN3O/c10-8-4-11-6-13(9(8)14)5-7-2-1-3-12-7/h4,6-7,12H,1-3,5H2/t7-/m1/s1
InChIKeyGTRPAVSPSUKPNQ-SSDOTTSWSA-N
MW305.12 g/mol
LogP0.60
Rot. Bonds2

About 5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one

5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one (PubChem CID 102819835) has the molecular formula C9H12IN3O and a molecular weight of 305.12 g/mol. Its IUPAC name is 5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
PubChem CID102819835
Molecular FormulaC9H12IN3O
Molecular Weight305.12 g/mol
Exact Mass305.00
IUPAC Name5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
SMILESO=c1c(I)cncn1C[C@H]1CCCN1
InChIInChI=1S/C9H12IN3O/c10-8-4-11-6-13(9(8)14)5-7-2-1-3-12-7/h4,6-7,12H,1-3,5H2/t7-/m1/s1
InChIKeyGTRPAVSPSUKPNQ-SSDOTTSWSA-N
XLogP0.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(Pyrrolidin-2-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 63769367
3-[2-(Cyclopentylamino)ethyl]pyrimidin-4-one
CID 63794207
5-Iodo-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one
CID 66308042
5-Iodo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
CID 66308043
N-cyclohexyl-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide
CID 66308225
N-butan-2-yl-2-(5-iodo-6-oxopyrimidin-1-yl)acetamide
CID 66308230
5-Iodo-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66308650
5-Iodo-3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one
CID 66308860
5-Iodo-3-(piperidin-2-ylmethyl)pyrimidin-4-one
CID 66308862
3-[4-(Cyclopropylamino)butyl]-5-iodopyrimidin-4-one
CID 66308866
3-[2-(Cycloheptylamino)ethyl]-5-iodopyrimidin-4-one
CID 66308870
3-[2-(Butan-2-ylamino)ethyl]-5-iodopyrimidin-4-one
CID 66308878

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one (CID 102819835) is 5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one is O=c1c(I)cncn1C[C@H]1CCCN1.
What is the InChIKey of 5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The InChIKey is GTRPAVSPSUKPNQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12IN3O/c10-8-4-11-6-13(9(8)14)5-7-2-1-3-12-7/h4,6-7,12H,1-3,5H2/t7-/m1/s1.
What are the key properties of 5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one has a molecular weight of 305.12 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 102819835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).