N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C22H21N5O5S — CID 18561734

IUPACN-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-c1nc(SCC(=O)NCc2ccco2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C22H21N5O5S/c1-26-19-17(21(29)27(2)22(26)30)20(33-12-16(28)23-11-13-7-6-10-32-13)25-18(24-19)14-8-4-5-9-15(14)31-3/h4-10H,11-12H2,1-3H3,(H,23,28)
InChIKeyDSYFKUAYQDIJOT-UHFFFAOYSA-N
MW467.51 g/mol
LogP1.70
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 18561734) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID18561734
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC NameN-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-c1nc(SCC(=O)NCc2ccco2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C22H21N5O5S/c1-26-19-17(21(29)27(2)22(26)30)20(33-12-16(28)23-11-13-7-6-10-32-13)25-18(24-19)14-8-4-5-9-15(14)31-3/h4-10H,11-12H2,1-3H3,(H,23,28)
InChIKeyDSYFKUAYQDIJOT-UHFFFAOYSA-N
XLogP1.70
TPSA121.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-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-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 18561734) is N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is COc1ccccc1-c1nc(SCC(=O)NCc2ccco2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is DSYFKUAYQDIJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-26-19-17(21(29)27(2)22(26)30)20(33-12-16(28)23-11-13-7-6-10-32-13)25-18(24-19)14-8-4-5-9-15(14)31-3/h4-10H,11-12H2,1-3H3,(H,23,28).
What are the key properties of N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 467.51 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 18561734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).