4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one

C12H16ClN3O — CID 136975715

IUPAC4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CC3CCC2C3)c1Cl
InChIInChI=1S/C12H16ClN3O/c13-10-11(15-6-16-12(10)17)14-5-9-4-7-1-2-8(9)3-7/h6-9H,1-5H2,(H2,14,15,16,17)
InChIKeyJSSSEDXQKMQRFU-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.27
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one

4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one (PubChem CID 136975715) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one
PubChem CID136975715
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CC3CCC2C3)c1Cl
InChIInChI=1S/C12H16ClN3O/c13-10-11(15-6-16-12(10)17)14-5-9-4-7-1-2-8(9)3-7/h6-9H,1-5H2,(H2,14,15,16,17)
InChIKeyJSSSEDXQKMQRFU-UHFFFAOYSA-N
XLogP2.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one (CID 136975715) is 4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CC3CCC2C3)c1Cl.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is JSSSEDXQKMQRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-10-11(15-6-16-12(10)17)14-5-9-4-7-1-2-8(9)3-7/h6-9H,1-5H2,(H2,14,15,16,17).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one?
4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 253.73 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136975715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).