4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one

C13H18N4O — CID 136633492

IUPAC4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Nc1c(N(C)C2CC3CCC2C3)nc[nH]c1=O
InChIInChI=1S/C13H18N4O/c1-14-11-12(15-7-16-13(11)18)17(2)10-6-8-3-4-9(10)5-8/h7-10H,1,3-6H2,2H3,(H,15,16,18)
InChIKeyRILRRBMUZHEQCP-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.73
Rot. Bonds3

About 4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one

4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one (PubChem CID 136633492) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one
PubChem CID136633492
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Nc1c(N(C)C2CC3CCC2C3)nc[nH]c1=O
InChIInChI=1S/C13H18N4O/c1-14-11-12(15-7-16-13(11)18)17(2)10-6-8-3-4-9(10)5-8/h7-10H,1,3-6H2,2H3,(H,15,16,18)
InChIKeyRILRRBMUZHEQCP-UHFFFAOYSA-N
XLogP1.73
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one (CID 136633492) is 4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one is C=Nc1c(N(C)C2CC3CCC2C3)nc[nH]c1=O.
What is the InChIKey of 4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one?
The InChIKey is RILRRBMUZHEQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-14-11-12(15-7-16-13(11)18)17(2)10-6-8-3-4-9(10)5-8/h7-10H,1,3-6H2,2H3,(H,15,16,18).
What are the key properties of 4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one?
4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one has a molecular weight of 246.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-5-(methylideneamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136633492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).