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

C16H23N4O3S+ — CID 8718554

IUPAC[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCCCn1c(N)c(C(=O)C[NH+](CC)Cc2cccs2)c(=O)[nH]c1=O
InChIInChI=1S/C16H22N4O3S/c1-3-7-20-14(17)13(15(22)18-16(20)23)12(21)10-19(4-2)9-11-6-5-8-24-11/h5-6,8H,3-4,7,9-10,17H2,1-2H3,(H,18,22,23)/p+1
InChIKeySZXPBFUCKLJMTQ-UHFFFAOYSA-O
MW351.45 g/mol
LogP-0.12
Rot. Bonds8

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

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8718554) has the molecular formula C16H23N4O3S+ and a molecular weight of 351.45 g/mol. Its IUPAC name is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
PubChem CID8718554
Molecular FormulaC16H23N4O3S+
Molecular Weight351.45 g/mol
Exact Mass351.15
IUPAC Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCCCn1c(N)c(C(=O)C[NH+](CC)Cc2cccs2)c(=O)[nH]c1=O
InChIInChI=1S/C16H22N4O3S/c1-3-7-20-14(17)13(15(22)18-16(20)23)12(21)10-19(4-2)9-11-6-5-8-24-11/h5-6,8H,3-4,7,9-10,17H2,1-2H3,(H,18,22,23)/p+1
InChIKeySZXPBFUCKLJMTQ-UHFFFAOYSA-O
XLogP-0.12
TPSA102.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium (CID 8718554) is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium is CCCn1c(N)c(C(=O)C[NH+](CC)Cc2cccs2)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is SZXPBFUCKLJMTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O3S/c1-3-7-20-14(17)13(15(22)18-16(20)23)12(21)10-19(4-2)9-11-6-5-8-24-11/h5-6,8H,3-4,7,9-10,17H2,1-2H3,(H,18,22,23)/p+1.
What are the key properties of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium?
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 351.45 g/mol, XLogP of -0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8718554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).