N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C19H21N5O3S — CID 3522811

IUPACN-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)NCCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H21N5O3S/c1-12-21-16-15(18(26)24(3)19(27)23(16)2)17(22-12)28-11-14(25)20-10-9-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,20,25)
InChIKeyLUOLYXQYNPLSFZ-UHFFFAOYSA-N
MW399.48 g/mol
LogP0.79
Rot. Bonds6

About N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 3522811) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID3522811
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)NCCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H21N5O3S/c1-12-21-16-15(18(26)24(3)19(27)23(16)2)17(22-12)28-11-14(25)20-10-9-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,20,25)
InChIKeyLUOLYXQYNPLSFZ-UHFFFAOYSA-N
XLogP0.79
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 3522811) is N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is Cc1nc(SCC(=O)NCCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is LUOLYXQYNPLSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-12-21-16-15(18(26)24(3)19(27)23(16)2)17(22-12)28-11-14(25)20-10-9-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,20,25).
What are the key properties of N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 399.48 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 3522811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).