[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium

C16H23N4O3S+ — CID 8964906

IUPAC[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESCCCn1c(N)c(C(=O)C[NH+](C)Cc2cccs2)c(=O)n(C)c1=O
InChIInChI=1S/C16H22N4O3S/c1-4-7-20-14(17)13(15(22)19(3)16(20)23)12(21)10-18(2)9-11-6-5-8-24-11/h5-6,8H,4,7,9-10,17H2,1-3H3/p+1
InChIKeyHJLXYMXLPFWIQH-UHFFFAOYSA-O
MW351.45 g/mol
LogP-0.50
Rot. Bonds7

About [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8964906) has the molecular formula C16H23N4O3S+ and a molecular weight of 351.45 g/mol. Its IUPAC name is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
PubChem CID8964906
Molecular FormulaC16H23N4O3S+
Molecular Weight351.45 g/mol
Exact Mass351.15
IUPAC Name[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESCCCn1c(N)c(C(=O)C[NH+](C)Cc2cccs2)c(=O)n(C)c1=O
InChIInChI=1S/C16H22N4O3S/c1-4-7-20-14(17)13(15(22)19(3)16(20)23)12(21)10-18(2)9-11-6-5-8-24-11/h5-6,8H,4,7,9-10,17H2,1-3H3/p+1
InChIKeyHJLXYMXLPFWIQH-UHFFFAOYSA-O
XLogP-0.50
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium (CID 8964906) is [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium is CCCn1c(N)c(C(=O)C[NH+](C)Cc2cccs2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is HJLXYMXLPFWIQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O3S/c1-4-7-20-14(17)13(15(22)19(3)16(20)23)12(21)10-18(2)9-11-6-5-8-24-11/h5-6,8H,4,7,9-10,17H2,1-3H3/p+1.
What are the key properties of [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 351.45 g/mol, XLogP of -0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8964906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).