3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one

C12H13IN4O — CID 66342265

IUPAC3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1cncn1C1CC1
InChIInChI=1S/C12H13IN4O/c1-8-15-5-11(13)12(18)16(8)6-10-4-14-7-17(10)9-2-3-9/h4-5,7,9H,2-3,6H2,1H3
InChIKeyXUUMEAKYVOESNR-UHFFFAOYSA-N
MW356.17 g/mol
LogP1.74
Rot. Bonds3

About 3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one

3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66342265) has the molecular formula C12H13IN4O and a molecular weight of 356.17 g/mol. Its IUPAC name is 3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66342265
Molecular FormulaC12H13IN4O
Molecular Weight356.17 g/mol
Exact Mass356.01
IUPAC Name3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1cncn1C1CC1
InChIInChI=1S/C12H13IN4O/c1-8-15-5-11(13)12(18)16(8)6-10-4-14-7-17(10)9-2-3-9/h4-5,7,9H,2-3,6H2,1H3
InChIKeyXUUMEAKYVOESNR-UHFFFAOYSA-N
XLogP1.74
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-methyl-3-[(3-propylimidazol-4-yl)methyl]pyrimidin-4-one
CID 66340040
3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66341334
5-iodo-2-methyl-3-(pyridin-4-ylmethyl)pyrimidin-4-one
CID 66342033
3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342037
3-[(3-cyclopropylimidazol-4-yl)methyl]-1-methylpyrimidine-2,4-dione
CID 66145921
2-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodopyridazin-3-one
CID 114553468
5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one
CID 66342259
1-cyclopropyl-5-[(4-iodopyrazol-1-yl)methyl]imidazole
CID 66152919
3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340468
1-[(3-cyclohexylimidazol-4-yl)methyl]quinoxalin-2-one
CID 72898856
3-[(5-chloropyrazin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 103054602
3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340070

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 66342265) is 3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1cncn1C1CC1.
What is the InChIKey of 3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is XUUMEAKYVOESNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O/c1-8-15-5-11(13)12(18)16(8)6-10-4-14-7-17(10)9-2-3-9/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 356.17 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropylimidazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66342265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).