5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one

C12H16ClN3O — CID 114582770

IUPAC5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one
SMILESNc1c(Cl)ncn(CC2CC3CCC2C3)c1=O
InChIInChI=1S/C12H16ClN3O/c13-11-10(14)12(17)16(6-15-11)5-9-4-7-1-2-8(9)3-7/h6-9H,1-5,14H2
InChIKeySORSBMFLCHNGDO-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.92
Rot. Bonds2

About 5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one

5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one (PubChem CID 114582770) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one
PubChem CID114582770
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one
SMILESNc1c(Cl)ncn(CC2CC3CCC2C3)c1=O
InChIInChI=1S/C12H16ClN3O/c13-11-10(14)12(17)16(6-15-11)5-9-4-7-1-2-8(9)3-7/h6-9H,1-5,14H2
InChIKeySORSBMFLCHNGDO-UHFFFAOYSA-N
XLogP1.92
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one
CID 114582339
5-Amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one
CID 114582565
5-Amino-6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one
CID 114582772
5-Amino-6-chloro-3-(cyclohexylmethyl)pyrimidin-4-one
CID 114582793
3-(2-Bicyclo[2.2.1]heptanylmethyl)-5,6-dichloropyrimidin-4-one
CID 114583197
3-(2-Bicyclo[2.2.1]heptanylmethyl)-6-chloro-5-iodopyrimidin-4-one
CID 114584051
5-amino-4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one
CID 136975713
5-amino-4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1H-pyrimidin-6-one
CID 136989990

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one?
The IUPAC name of 5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one (CID 114582770) is 5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one.
What is the SMILES notation for 5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one?
The canonical SMILES for 5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one is Nc1c(Cl)ncn(CC2CC3CCC2C3)c1=O.
What is the InChIKey of 5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one?
The InChIKey is SORSBMFLCHNGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-11-10(14)12(17)16(6-15-11)5-9-4-7-1-2-8(9)3-7/h6-9H,1-5,14H2.
What are the key properties of 5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one?
5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one has a molecular weight of 253.73 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one is sourced from PubChem (CID 114582770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).