N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C22H22N8O3S — CID 2565576

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCCN(C(=O)CSc1nnnn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N8O3S/c1-2-28(17(31)14-34-22-25-26-27-30(22)16-11-7-4-8-12-16)18-19(23)29(21(33)24-20(18)32)13-15-9-5-3-6-10-15/h3-12H,2,13-14,23H2,1H3,(H,24,32,33)
InChIKeyTUXXVOWCIOWXJC-UHFFFAOYSA-N
MW478.54 g/mol
LogP1.29
Rot. Bonds8

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 2565576) has the molecular formula C22H22N8O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID2565576
Molecular FormulaC22H22N8O3S
Molecular Weight478.54 g/mol
Exact Mass478.15
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCCN(C(=O)CSc1nnnn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N8O3S/c1-2-28(17(31)14-34-22-25-26-27-30(22)16-11-7-4-8-12-16)18-19(23)29(21(33)24-20(18)32)13-15-9-5-3-6-10-15/h3-12H,2,13-14,23H2,1H3,(H,24,32,33)
InChIKeyTUXXVOWCIOWXJC-UHFFFAOYSA-N
XLogP1.29
TPSA144.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 2565576) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is CCN(C(=O)CSc1nnnn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is TUXXVOWCIOWXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O3S/c1-2-28(17(31)14-34-22-25-26-27-30(22)16-11-7-4-8-12-16)18-19(23)29(21(33)24-20(18)32)13-15-9-5-3-6-10-15/h3-12H,2,13-14,23H2,1H3,(H,24,32,33).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 478.54 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 2565576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).