bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine

C11H9N3O — CID 174906802

IUPACbicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine
SMILESNc1ncccn1.O=C1c2cccc1c2
InChIInChI=1S/C7H4O.C4H5N3/c8-7-5-2-1-3-6(7)4-5;5-4-6-2-1-3-7-4/h1-4H;1-3H,(H2,5,6,7)
InChIKeyGQWCDGBFSZQOGZ-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.29
Rot. Bonds

About bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine

bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine (PubChem CID 174906802) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine
PubChem CID174906802
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Namebicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine
SMILESNc1ncccn1.O=C1c2cccc1c2
InChIInChI=1S/C7H4O.C4H5N3/c8-7-5-2-1-3-6(7)4-5;5-4-6-2-1-3-7-4/h1-4H;1-3H,(H2,5,6,7)
InChIKeyGQWCDGBFSZQOGZ-UHFFFAOYSA-N
XLogP1.29
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azane;pyrimidin-2-amine
CID 174721479
pyrimidin-2-amine;hydrate
CID 174293375
cyclopenta[e][1,3]diazepin-3-amine
CID 154328664
aniline;pyrimidin-2-amine
CID 160724297
benzo[de]isoquinoline-1,3-dione;pyrimidin-2-amine
CID 174839176
pyrimidin-2-amine;toluene
CID 157408891
4-(3-aminophenyl)pyrimidin-2-amine
CID 55250731
2-methylpropane;2-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 158374042
bicyclo[3.1.0]hexa-1(6),2,4-triene;methanesulfonyl fluoride
CID 88500838
bicyclo[3.1.0]hexa-1(6),2,4-triene;hydroiodide
CID 174338176
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate
CID 174646378
2-[3,5-di(pyrimidin-2-yl)phenyl]pyrimidine
CID 59133455

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine?
The IUPAC name of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine (CID 174906802) is bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine?
The canonical SMILES for bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine is Nc1ncccn1.O=C1c2cccc1c2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine?
The InChIKey is GQWCDGBFSZQOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O.C4H5N3/c8-7-5-2-1-3-6(7)4-5;5-4-6-2-1-3-7-4/h1-4H;1-3H,(H2,5,6,7).
What are the key properties of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine?
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine has a molecular weight of 199.21 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;pyrimidin-2-amine is sourced from PubChem (CID 174906802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).