4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide

C23H26N6O4S — CID 73450985

IUPAC4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide
SMILESCN1C(=O)C2C(SCC(=O)Nc3ccc(C(N)=O)cc3)NC(c3ccccc3)NC2N(C)C1=O
InChIInChI=1S/C23H26N6O4S/c1-28-20-17(22(32)29(2)23(28)33)21(27-19(26-20)14-6-4-3-5-7-14)34-12-16(30)25-15-10-8-13(9-11-15)18(24)31/h3-11,17,19-21,26-27H,12H2,1-2H3,(H2,24,31)(H,25,30)
InChIKeyVALXYGRUSBGDDW-UHFFFAOYSA-N
MW482.57 g/mol
LogP1.14
Rot. Bonds6

About 4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide

4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 73450985) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID73450985
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide
SMILESCN1C(=O)C2C(SCC(=O)Nc3ccc(C(N)=O)cc3)NC(c3ccccc3)NC2N(C)C1=O
InChIInChI=1S/C23H26N6O4S/c1-28-20-17(22(32)29(2)23(28)33)21(27-19(26-20)14-6-4-3-5-7-14)34-12-16(30)25-15-10-8-13(9-11-15)18(24)31/h3-11,17,19-21,26-27H,12H2,1-2H3,(H2,24,31)(H,25,30)
InChIKeyVALXYGRUSBGDDW-UHFFFAOYSA-N
XLogP1.14
TPSA136.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 78447652
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 73451036
2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 156589831
2-[[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 73329311
2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 156591508
2-[[1,3-dimethyl-7-(3-methylphenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 73450994
2-[(1,3-dimethyl-2,4-dioxo-7-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 167998773
2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 44969522
5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
CID 73328969
S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate
CID 2371904
4-[[2-[(1S)-1-phenylethyl]sulfanylacetyl]amino]benzamide
CID 7509866
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
CID 9044427

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide (CID 73450985) is 4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide is CN1C(=O)C2C(SCC(=O)Nc3ccc(C(N)=O)cc3)NC(c3ccccc3)NC2N(C)C1=O.
What is the InChIKey of 4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is VALXYGRUSBGDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-28-20-17(22(32)29(2)23(28)33)21(27-19(26-20)14-6-4-3-5-7-14)34-12-16(30)25-15-10-8-13(9-11-15)18(24)31/h3-11,17,19-21,26-27H,12H2,1-2H3,(H2,24,31)(H,25,30).
What are the key properties of 4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide?
4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 482.57 g/mol, XLogP of 1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 73450985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).