4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one

C12H17N3O2 — CID 136910407

IUPAC4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc([C@H]2CC(=O)N(C)C2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O2/c1-7(2)12-13-9(5-10(16)14-12)8-4-11(17)15(3)6-8/h5,7-8H,4,6H2,1-3H3,(H,13,14,16)/t8-/m0/s1
InChIKeyFQBGDXAMRXIBLW-QMMMGPOBSA-N
MW235.29 g/mol
LogP0.84
Rot. Bonds2

About 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136910407) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136910407
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc([C@H]2CC(=O)N(C)C2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O2/c1-7(2)12-13-9(5-10(16)14-12)8-4-11(17)15(3)6-8/h5,7-8H,4,6H2,1-3H3,(H,13,14,16)/t8-/m0/s1
InChIKeyFQBGDXAMRXIBLW-QMMMGPOBSA-N
XLogP0.84
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136910407) is 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc([C@H]2CC(=O)N(C)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is FQBGDXAMRXIBLW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7(2)12-13-9(5-10(16)14-12)8-4-11(17)15(3)6-8/h5,7-8H,4,6H2,1-3H3,(H,13,14,16)/t8-/m0/s1.
What are the key properties of 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 235.29 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136910407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).