2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide

C18H19N5OS+2 — CID 4757133

IUPAC2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide
SMILESNc1cc(N)[nH+]c(SCC(=O)N(c2ccccc2)c2ccccc2)[nH+]1
InChIInChI=1S/C18H17N5OS/c19-15-11-16(20)22-18(21-15)25-12-17(24)23(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H,12H2,(H4,19,20,21,22)/p+2
InChIKeyFLOUVZVRRSOMBE-UHFFFAOYSA-P
MW353.45 g/mol
LogP1.94
Rot. Bonds5

About 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide

2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide (PubChem CID 4757133) has the molecular formula C18H19N5OS+2 and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide
PubChem CID4757133
Molecular FormulaC18H19N5OS+2
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide
SMILESNc1cc(N)[nH+]c(SCC(=O)N(c2ccccc2)c2ccccc2)[nH+]1
InChIInChI=1S/C18H17N5OS/c19-15-11-16(20)22-18(21-15)25-12-17(24)23(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H,12H2,(H4,19,20,21,22)/p+2
InChIKeyFLOUVZVRRSOMBE-UHFFFAOYSA-P
XLogP1.94
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide?
The IUPAC name of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide (CID 4757133) is 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide is Nc1cc(N)[nH+]c(SCC(=O)N(c2ccccc2)c2ccccc2)[nH+]1.
What is the InChIKey of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide?
The InChIKey is FLOUVZVRRSOMBE-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H17N5OS/c19-15-11-16(20)22-18(21-15)25-12-17(24)23(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H,12H2,(H4,19,20,21,22)/p+2.
What are the key properties of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide?
2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide has a molecular weight of 353.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-N,N-diphenylacetamide is sourced from PubChem (CID 4757133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).