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

C16H27N4O3+ — CID 2682299

IUPAC6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)C[NH+]2CCC(C)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C16H26N4O3/c1-4-7-20-14(17)13(15(22)18(3)16(20)23)12(21)10-19-8-5-11(2)6-9-19/h11H,4-10,17H2,1-3H3/p+1
InChIKeyRZMODFVRWAPZDF-UHFFFAOYSA-O
MW323.42 g/mol
LogP-0.96
Rot. Bonds5

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

6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione (PubChem CID 2682299) has the molecular formula C16H27N4O3+ and a molecular weight of 323.42 g/mol. Its IUPAC name is 6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione
PubChem CID2682299
Molecular FormulaC16H27N4O3+
Molecular Weight323.42 g/mol
Exact Mass323.21
IUPAC Name6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1c(N)c(C(=O)C[NH+]2CCC(C)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C16H26N4O3/c1-4-7-20-14(17)13(15(22)18(3)16(20)23)12(21)10-19-8-5-11(2)6-9-19/h11H,4-10,17H2,1-3H3/p+1
InChIKeyRZMODFVRWAPZDF-UHFFFAOYSA-O
XLogP-0.96
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione (CID 2682299) is 6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione is CCCn1c(N)c(C(=O)C[NH+]2CCC(C)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione?
The InChIKey is RZMODFVRWAPZDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N4O3/c1-4-7-20-14(17)13(15(22)18(3)16(20)23)12(21)10-19-8-5-11(2)6-9-19/h11H,4-10,17H2,1-3H3/p+1.
What are the key properties of 6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione?
6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 323.42 g/mol, XLogP of -0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-5-[2-(4-methylpiperidin-1-ium-1-yl)acetyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 2682299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).