5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione

C18H23N5O3 — CID 2127971

IUPAC5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione
SMILESCC(=O)N1CCN(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C18H23N5O3/c1-13(24)21-8-10-22(11-9-21)15-16(19)23(18(26)20(2)17(15)25)12-14-6-4-3-5-7-14/h3-7H,8-12,19H2,1-2H3
InChIKeyLEKDCSMAXIJVAD-UHFFFAOYSA-N
MW357.41 g/mol
LogP-0.15
Rot. Bonds3

About 5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione

5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione (PubChem CID 2127971) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione
PubChem CID2127971
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione
SMILESCC(=O)N1CCN(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C18H23N5O3/c1-13(24)21-8-10-22(11-9-21)15-16(19)23(18(26)20(2)17(15)25)12-14-6-4-3-5-7-14/h3-7H,8-12,19H2,1-2H3
InChIKeyLEKDCSMAXIJVAD-UHFFFAOYSA-N
XLogP-0.15
TPSA93.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione (CID 2127971) is 5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione is CC(=O)N1CCN(c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)CC1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione?
The InChIKey is LEKDCSMAXIJVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13(24)21-8-10-22(11-9-21)15-16(19)23(18(26)20(2)17(15)25)12-14-6-4-3-5-7-14/h3-7H,8-12,19H2,1-2H3.
What are the key properties of 5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione?
5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione has a molecular weight of 357.41 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)-6-amino-1-benzyl-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 2127971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).