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

C12H17N3O — CID 136956647

IUPAC4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CC3CCC2C3)nc[nH]1
InChIInChI=1S/C12H17N3O/c16-12-5-11(14-7-15-12)13-6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2,(H2,13,14,15,16)
InChIKeyQWKVHAIUURJIAG-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.62
Rot. Bonds3

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

4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136956647) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one
PubChem CID136956647
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CC3CCC2C3)nc[nH]1
InChIInChI=1S/C12H17N3O/c16-12-5-11(14-7-15-12)13-6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2,(H2,13,14,15,16)
InChIKeyQWKVHAIUURJIAG-UHFFFAOYSA-N
XLogP1.62
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.62
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)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one (CID 136956647) is 4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one is O=c1cc(NCC2CC3CCC2C3)nc[nH]1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is QWKVHAIUURJIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c16-12-5-11(14-7-15-12)13-6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2,(H2,13,14,15,16).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one?
4-(2-bicyclo[2.2.1]heptanylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 219.29 g/mol, XLogP of 1.62, 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)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).