1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one

C16H19N5O — CID 122491243

IUPAC1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one
SMILESCNc1cc(N2CC(Cc3ccccc3)CC2=O)nc(N)n1
InChIInChI=1S/C16H19N5O/c1-18-13-9-14(20-16(17)19-13)21-10-12(8-15(21)22)7-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H3,17,18,19,20)
InChIKeyVTDSFTKICHLATR-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.70
Rot. Bonds4

About 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one

1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one (PubChem CID 122491243) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one
PubChem CID122491243
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one
SMILESCNc1cc(N2CC(Cc3ccccc3)CC2=O)nc(N)n1
InChIInChI=1S/C16H19N5O/c1-18-13-9-14(20-16(17)19-13)21-10-12(8-15(21)22)7-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H3,17,18,19,20)
InChIKeyVTDSFTKICHLATR-UHFFFAOYSA-N
XLogP1.70
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one?
The IUPAC name of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one (CID 122491243) is 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one?
The canonical SMILES for 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one is CNc1cc(N2CC(Cc3ccccc3)CC2=O)nc(N)n1.
What is the InChIKey of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one?
The InChIKey is VTDSFTKICHLATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-18-13-9-14(20-16(17)19-13)21-10-12(8-15(21)22)7-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H3,17,18,19,20).
What are the key properties of 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one?
1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one has a molecular weight of 297.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-benzylpyrrolidin-2-one is sourced from PubChem (CID 122491243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).