5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one

C10H14IN3O — CID 102819836

IUPAC5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
SMILESCc1ncn(C[C@@H]2CCCN2)c(=O)c1I
InChIInChI=1S/C10H14IN3O/c1-7-9(11)10(15)14(6-13-7)5-8-3-2-4-12-8/h6,8,12H,2-5H2,1H3/t8-/m0/s1
InChIKeyCIVLEBKHJYOZJY-QMMMGPOBSA-N
MW319.15 g/mol
LogP0.91
Rot. Bonds2

About 5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one

5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one (PubChem CID 102819836) has the molecular formula C10H14IN3O and a molecular weight of 319.15 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
PubChem CID102819836
Molecular FormulaC10H14IN3O
Molecular Weight319.15 g/mol
Exact Mass319.02
IUPAC Name5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
SMILESCc1ncn(C[C@@H]2CCCN2)c(=O)c1I
InChIInChI=1S/C10H14IN3O/c1-7-9(11)10(15)14(6-13-7)5-8-3-2-4-12-8/h6,8,12H,2-5H2,1H3/t8-/m0/s1
InChIKeyCIVLEBKHJYOZJY-QMMMGPOBSA-N
XLogP0.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 50.91
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

6-Methyl-3-[(pyrrolidin-2-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 61685918
5-Bromo-6-methyl-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66308120
5-Iodo-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66308650
5-Iodo-6-methyl-3-[2-(3-methylbutan-2-ylamino)ethyl]pyrimidin-4-one
CID 66339799
3-[4-(Cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339804
5-Iodo-6-methyl-3-[2-(2-methylpropylamino)ethyl]pyrimidin-4-one
CID 66340023
5-Iodo-2-methyl-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66340057
5-Iodo-6-methyl-3-(pyrrolidin-2-ylmethyl)pyrimidin-4-one
CID 66340230
3-[2-(Cycloheptylamino)ethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340243
3-[2-[3-(Dimethylamino)propylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340244
3-[2-[2-(Dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340245
N-cycloheptyl-2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 66340424

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one (CID 102819836) is 5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one is Cc1ncn(C[C@@H]2CCCN2)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The InChIKey is CIVLEBKHJYOZJY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14IN3O/c1-7-9(11)10(15)14(6-13-7)5-8-3-2-4-12-8/h6,8,12H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of 5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one has a molecular weight of 319.15 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 102819836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).