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

C23H26FN5O3S — CID 73329299

IUPACN-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NCc3ccccc3)NC(c3ccc(F)cc3)NC2N(C)C1=O
InChIInChI=1S/C23H26FN5O3S/c1-28-20-18(22(31)29(2)23(28)32)21(27-19(26-20)15-8-10-16(24)11-9-15)33-13-17(30)25-12-14-6-4-3-5-7-14/h3-11,18-21,26-27H,12-13H2,1-2H3,(H,25,30)
InChIKeyWXYWASGWQNFHQH-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.86
Rot. Bonds6

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

N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 73329299) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID73329299
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC NameN-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NCc3ccccc3)NC(c3ccc(F)cc3)NC2N(C)C1=O
InChIInChI=1S/C23H26FN5O3S/c1-28-20-18(22(31)29(2)23(28)32)21(27-19(26-20)15-8-10-16(24)11-9-15)33-13-17(30)25-12-14-6-4-3-5-7-14/h3-11,18-21,26-27H,12-13H2,1-2H3,(H,25,30)
InChIKeyWXYWASGWQNFHQH-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 N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 73329299) is N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CN1C(=O)C2C(SCC(=O)NCc3ccccc3)NC(c3ccc(F)cc3)NC2N(C)C1=O.
What is the InChIKey of N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is WXYWASGWQNFHQH-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)15-8-10-16(24)11-9-15)33-13-17(30)25-12-14-6-4-3-5-7-14/h3-11,18-21,26-27H,12-13H2,1-2H3,(H,25,30).
What are the key properties of N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]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 N-benzyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 73329299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).