3-(cyclopropylmethyl)-5-iodopyrimidin-4-one

C8H9IN2O — CID 66310350

IUPAC3-(cyclopropylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC1CC1
InChIInChI=1S/C8H9IN2O/c9-7-3-10-5-11(8(7)12)4-6-1-2-6/h3,5-6H,1-2,4H2
InChIKeyITPCEMYUUXBMME-UHFFFAOYSA-N
MW276.08 g/mol
LogP1.26
Rot. Bonds2

About 3-(cyclopropylmethyl)-5-iodopyrimidin-4-one

3-(cyclopropylmethyl)-5-iodopyrimidin-4-one (PubChem CID 66310350) has the molecular formula C8H9IN2O and a molecular weight of 276.08 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-5-iodopyrimidin-4-one
PubChem CID66310350
Molecular FormulaC8H9IN2O
Molecular Weight276.08 g/mol
Exact Mass275.98
IUPAC Name3-(cyclopropylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CC1CC1
InChIInChI=1S/C8H9IN2O/c9-7-3-10-5-11(8(7)12)4-6-1-2-6/h3,5-6H,1-2,4H2
InChIKeyITPCEMYUUXBMME-UHFFFAOYSA-N
XLogP1.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(cyclopropylmethyl)-5-iodopyrimidin-4-one (CID 66310350) is 3-(cyclopropylmethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(cyclopropylmethyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-5-iodopyrimidin-4-one?
The InChIKey is ITPCEMYUUXBMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O/c9-7-3-10-5-11(8(7)12)4-6-1-2-6/h3,5-6H,1-2,4H2.
What are the key properties of 3-(cyclopropylmethyl)-5-iodopyrimidin-4-one?
3-(cyclopropylmethyl)-5-iodopyrimidin-4-one has a molecular weight of 276.08 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).