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

C17H29N4O3+ — CID 8929850

IUPAC6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)c(=O)n(C)c1=O
InChIInChI=1S/C17H28N4O3/c1-5-6-21-15(18)14(16(23)19(4)17(21)24)13(22)10-20-8-11(2)7-12(3)9-20/h11-12H,5-10,18H2,1-4H3/p+1/t11-,12-/m0/s1
InChIKeyZWXJBZZBEBDIEI-RYUDHWBXSA-O
MW337.44 g/mol
LogP-0.72
Rot. Bonds5

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

6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione (PubChem CID 8929850) has the molecular formula C17H29N4O3+ and a molecular weight of 337.44 g/mol. Its IUPAC name is 6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
PubChem CID8929850
Molecular FormulaC17H29N4O3+
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)c(=O)n(C)c1=O
InChIInChI=1S/C17H28N4O3/c1-5-6-21-15(18)14(16(23)19(4)17(21)24)13(22)10-20-8-11(2)7-12(3)9-20/h11-12H,5-10,18H2,1-4H3/p+1/t11-,12-/m0/s1
InChIKeyZWXJBZZBEBDIEI-RYUDHWBXSA-O
XLogP-0.72
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione (CID 8929850) is 6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(C(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
The InChIKey is ZWXJBZZBEBDIEI-RYUDHWBXSA-O. The full InChI is InChI=1S/C17H28N4O3/c1-5-6-21-15(18)14(16(23)19(4)17(21)24)13(22)10-20-8-11(2)7-12(3)9-20/h11-12H,5-10,18H2,1-4H3/p+1/t11-,12-/m0/s1.
What are the key properties of 6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?
6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione has a molecular weight of 337.44 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 8929850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).