3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one

C12H14ClIN2O — CID 114584051

IUPAC3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1CC2CCC1C2
InChIInChI=1S/C12H14ClIN2O/c13-11-10(14)12(17)16(6-15-11)5-9-4-7-1-2-8(9)3-7/h6-9H,1-5H2
InChIKeyBZANWIKMAMUPSG-UHFFFAOYSA-N
MW364.61 g/mol
LogP2.94
Rot. Bonds2

About 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one

3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one (PubChem CID 114584051) has the molecular formula C12H14ClIN2O and a molecular weight of 364.61 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one
PubChem CID114584051
Molecular FormulaC12H14ClIN2O
Molecular Weight364.61 g/mol
Exact Mass363.98
IUPAC Name3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1CC2CCC1C2
InChIInChI=1S/C12H14ClIN2O/c13-11-10(14)12(17)16(6-15-11)5-9-4-7-1-2-8(9)3-7/h6-9H,1-5H2
InChIKeyBZANWIKMAMUPSG-UHFFFAOYSA-N
XLogP2.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Bicyclo[2.2.1]heptanylmethyl)-5-iodopyrimidin-4-one
CID 79562270
3-(2-Bicyclo[2.2.1]heptanylmethyl)-5-iodo-6-methylpyrimidin-4-one
CID 79562271
3-(2-Bicyclo[2.2.1]heptanylmethyl)-5-iodo-2-methylpyrimidin-4-one
CID 79562418
3-(2-Bicyclo[2.2.1]heptanylmethyl)-6-chloro-2-methylpyrimidin-4-one
CID 114581899
3-(2-Bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one
CID 114582339
5-Amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one
CID 114582770
3-(2-Bicyclo[2.2.1]heptanylmethyl)-5,6-dichloropyrimidin-4-one
CID 114583197
3-(2-Bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-chloropyrimidin-4-one
CID 114583625

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one (CID 114584051) is 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1CC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one?
The InChIKey is BZANWIKMAMUPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIN2O/c13-11-10(14)12(17)16(6-15-11)5-9-4-7-1-2-8(9)3-7/h6-9H,1-5H2.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one?
3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one has a molecular weight of 364.61 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one is sourced from PubChem (CID 114584051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).