6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione

C22H31N4O3+ — CID 8931097

IUPAC6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H30N4O3/c1-4-25-21(28)19(18(27)14-24-11-15(2)10-16(3)12-24)20(23)26(22(25)29)13-17-8-6-5-7-9-17/h5-9,15-16H,4,10-14,23H2,1-3H3/p+1/t15-,16-/m0/s1
InChIKeyRIJSPLMMRIERSU-HOTGVXAUSA-O
MW399.52 g/mol
LogP0.40
Rot. Bonds6

About 6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione (PubChem CID 8931097) has the molecular formula C22H31N4O3+ and a molecular weight of 399.52 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
PubChem CID8931097
Molecular FormulaC22H31N4O3+
Molecular Weight399.52 g/mol
Exact Mass399.24
IUPAC Name6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H30N4O3/c1-4-25-21(28)19(18(27)14-24-11-15(2)10-16(3)12-24)20(23)26(22(25)29)13-17-8-6-5-7-9-17/h5-9,15-16H,4,10-14,23H2,1-3H3/p+1/t15-,16-/m0/s1
InChIKeyRIJSPLMMRIERSU-HOTGVXAUSA-O
XLogP0.40
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione (CID 8931097) is 6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione is CCn1c(=O)c(C(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione?
The InChIKey is RIJSPLMMRIERSU-HOTGVXAUSA-O. The full InChI is InChI=1S/C22H30N4O3/c1-4-25-21(28)19(18(27)14-24-11-15(2)10-16(3)12-24)20(23)26(22(25)29)13-17-8-6-5-7-9-17/h5-9,15-16H,4,10-14,23H2,1-3H3/p+1/t15-,16-/m0/s1.
What are the key properties of 6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione has a molecular weight of 399.52 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 8931097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).