2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C23H26FN5O3S — CID 73450490

IUPAC2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NCc3ccc(F)cc3)NC(c3ccccc3)NC2N(C)C1=O
InChIInChI=1S/C23H26FN5O3S/c1-28-20-18(22(31)29(2)23(28)32)21(27-19(26-20)15-6-4-3-5-7-15)33-13-17(30)25-12-14-8-10-16(24)11-9-14/h3-11,18-21,26-27H,12-13H2,1-2H3,(H,25,30)
InChIKeySFOVYOBSXZSPDI-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.86
Rot. Bonds6

About 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 73450490) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID73450490
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NCc3ccc(F)cc3)NC(c3ccccc3)NC2N(C)C1=O
InChIInChI=1S/C23H26FN5O3S/c1-28-20-18(22(31)29(2)23(28)32)21(27-19(26-20)15-6-4-3-5-7-15)33-13-17(30)25-12-14-8-10-16(24)11-9-14/h3-11,18-21,26-27H,12-13H2,1-2H3,(H,25,30)
InChIKeySFOVYOBSXZSPDI-UHFFFAOYSA-N
XLogP1.86
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

Cambridge id 6943365
CID 2927341
N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 78482434
(7R,9aR)-N-benzyl-7-[(benzylthio)methyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56860407
5-(Dibutylsulfonio)-1-(4-fluorobenzyl)-2,4,6-trioxohexahydropyrimidin-5-ide
CID 3749054
6-({1-[(2-Fluorophenyl)methyl]piperidin-4-YL}methyl)-1,3-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidine-2,4-dione
CID 20866980
(7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462065
(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887909
(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888005
(6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888498
(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888772
(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888943
(6S,9aS)-8-[(2,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889102

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 73450490) is 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is CN1C(=O)C2C(SCC(=O)NCc3ccc(F)cc3)NC(c3ccccc3)NC2N(C)C1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is SFOVYOBSXZSPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-28-20-18(22(31)29(2)23(28)32)21(27-19(26-20)15-6-4-3-5-7-15)33-13-17(30)25-12-14-8-10-16(24)11-9-14/h3-11,18-21,26-27H,12-13H2,1-2H3,(H,25,30).
What are the key properties of 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 471.56 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 73450490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).