2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one

C18H28N4O3 — CID 97155165

IUPAC2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ncc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)c(=O)[nH]1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)17-19-11-14(15(23)20-17)16(24)22-8-6-21(7-9-22)12-13-5-4-10-25-13/h11,13H,4-10,12H2,1-3H3,(H,19,20,23)/t13-/m0/s1
InChIKeyPJNUVBHEWBEXKW-ZDUSSCGKSA-N
MW348.45 g/mol
LogP1.00
Rot. Bonds3

About 2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one

2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 97155165) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID97155165
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCC(C)(C)c1ncc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)c(=O)[nH]1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)17-19-11-14(15(23)20-17)16(24)22-8-6-21(7-9-22)12-13-5-4-10-25-13/h11,13H,4-10,12H2,1-3H3,(H,19,20,23)/t13-/m0/s1
InChIKeyPJNUVBHEWBEXKW-ZDUSSCGKSA-N
XLogP1.00
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one (CID 97155165) is 2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one is CC(C)(C)c1ncc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)c(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is PJNUVBHEWBEXKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,3)17-19-11-14(15(23)20-17)16(24)22-8-6-21(7-9-22)12-13-5-4-10-25-13/h11,13H,4-10,12H2,1-3H3,(H,19,20,23)/t13-/m0/s1.
What are the key properties of 2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one?
2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 348.45 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 97155165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).