5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one

C12H14ClN3O — CID 136870663

IUPAC5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2C3C4CCC(C4)C23)c1Cl
InChIInChI=1S/C12H14ClN3O/c13-9-11(14-4-15-12(9)17)16-10-7-5-1-2-6(3-5)8(7)10/h4-8,10H,1-3H2,(H2,14,15,16,17)
InChIKeyOBNMNTRSGZXEGD-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.88
Rot. Bonds2

About 5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one

5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one (PubChem CID 136870663) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one
PubChem CID136870663
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2C3C4CCC(C4)C23)c1Cl
InChIInChI=1S/C12H14ClN3O/c13-9-11(14-4-15-12(9)17)16-10-7-5-1-2-6(3-5)8(7)10/h4-8,10H,1-3H2,(H2,14,15,16,17)
InChIKeyOBNMNTRSGZXEGD-UHFFFAOYSA-N
XLogP1.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one (CID 136870663) is 5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2C3C4CCC(C4)C23)c1Cl.
What is the InChIKey of 5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one?
The InChIKey is OBNMNTRSGZXEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-9-11(14-4-15-12(9)17)16-10-7-5-1-2-6(3-5)8(7)10/h4-8,10H,1-3H2,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one?
5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one has a molecular weight of 251.72 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136870663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).