2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one

C11H16N4O — CID 137031856

IUPAC2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1cnc(C2CN(C)CC2C)[nH]c1=O
InChIInChI=1S/C11H16N4O/c1-7-5-15(2)6-9(7)10-13-4-8(3-12)11(16)14-10/h3-4,7,9,12H,5-6H2,1-2H3,(H,13,14,16)/b12-3+
InChIKeyUPWYEYOEZSMTRL-KGVSQERTSA-N
MW220.28 g/mol
LogP0.43
Rot. Bonds2

About 2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one

2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 137031856) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one
PubChem CID137031856
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1cnc(C2CN(C)CC2C)[nH]c1=O
InChIInChI=1S/C11H16N4O/c1-7-5-15(2)6-9(7)10-13-4-8(3-12)11(16)14-10/h3-4,7,9,12H,5-6H2,1-2H3,(H,13,14,16)/b12-3+
InChIKeyUPWYEYOEZSMTRL-KGVSQERTSA-N
XLogP0.43
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-pyrrolidin-3-yl-1H-pyrimidin-6-one
CID 84664919
4-methyl-5-(methyliminomethyl)-2-[(3S)-4-methylpyrrolidin-3-yl]-1H-pyrimidin-6-one;2-methylpropane
CID 145512824
N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 56710372
5-methyl-2-pyrrolidin-3-yl-1H-pyrimidin-6-one
CID 84656984
5-propan-2-yl-2-pyrrolidin-3-yl-1H-pyrimidin-6-one
CID 84675415
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 95216047
N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 95216048
4-methyl-5-(methyliminomethyl)-2-[(3S)-4-methylpyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 145512825

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one (CID 137031856) is 2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1cnc(C2CN(C)CC2C)[nH]c1=O.
What is the InChIKey of 2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is UPWYEYOEZSMTRL-KGVSQERTSA-N. The full InChI is InChI=1S/C11H16N4O/c1-7-5-15(2)6-9(7)10-13-4-8(3-12)11(16)14-10/h3-4,7,9,12H,5-6H2,1-2H3,(H,13,14,16)/b12-3+.
What are the key properties of 2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one?
2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 220.28 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpyrrolidin-3-yl)-5-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137031856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).