2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide

C20H23N5O3S — CID 7475859

IUPAC2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(-c2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H23N5O3S/c1-5-10-21-14(26)11-29-18-15-17(24(3)20(28)25(4)19(15)27)22-16(23-18)13-9-7-6-8-12(13)2/h6-9H,5,10-11H2,1-4H3,(H,21,26)
InChIKeyBIMIVFDVTFGZMF-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.62
Rot. Bonds6

About 2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide

2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide (PubChem CID 7475859) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide
PubChem CID7475859
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1nc(-c2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H23N5O3S/c1-5-10-21-14(26)11-29-18-15-17(24(3)20(28)25(4)19(15)27)22-16(23-18)13-9-7-6-8-12(13)2/h6-9H,5,10-11H2,1-4H3,(H,21,26)
InChIKeyBIMIVFDVTFGZMF-UHFFFAOYSA-N
XLogP1.62
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide with MolForge

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Related Compounds

1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24982103
1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199538
2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 18561706
2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide
CID 7475877
2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40774732
2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 3421610
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7110304
N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 15995415
N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 6619681
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 16814122
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18561741
7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812399

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide?
The IUPAC name of 2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide (CID 7475859) is 2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide?
The canonical SMILES for 2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide is CCCNC(=O)CSc1nc(-c2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide?
The InChIKey is BIMIVFDVTFGZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-5-10-21-14(26)11-29-18-15-17(24(3)20(28)25(4)19(15)27)22-16(23-18)13-9-7-6-8-12(13)2/h6-9H,5,10-11H2,1-4H3,(H,21,26).
What are the key properties of 2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide?
2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide has a molecular weight of 413.50 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide is sourced from PubChem (CID 7475859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).