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

C17H20N8O3S — CID 2460587

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCCN(C(=O)CSc1nnnn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N8O3S/c1-3-24(12(26)10-29-17-20-21-22-23(17)2)13-14(18)25(16(28)19-15(13)27)9-11-7-5-4-6-8-11/h4-8H,3,9-10,18H2,1-2H3,(H,19,27,28)
InChIKeyBPNZYFSZEHKQTI-UHFFFAOYSA-N
MW416.47 g/mol
LogP-0.16
Rot. Bonds7

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 2460587) has the molecular formula C17H20N8O3S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID2460587
Molecular FormulaC17H20N8O3S
Molecular Weight416.47 g/mol
Exact Mass416.14
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCCN(C(=O)CSc1nnnn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N8O3S/c1-3-24(12(26)10-29-17-20-21-22-23(17)2)13-14(18)25(16(28)19-15(13)27)9-11-7-5-4-6-8-11/h4-8H,3,9-10,18H2,1-2H3,(H,19,27,28)
InChIKeyBPNZYFSZEHKQTI-UHFFFAOYSA-N
XLogP-0.16
TPSA144.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 2460587) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide is CCN(C(=O)CSc1nnnn1C)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-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is BPNZYFSZEHKQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O3S/c1-3-24(12(26)10-29-17-20-21-22-23(17)2)13-14(18)25(16(28)19-15(13)27)9-11-7-5-4-6-8-11/h4-8H,3,9-10,18H2,1-2H3,(H,19,27,28).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 416.47 g/mol, XLogP of -0.16, 7 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-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 2460587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).