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

C23H26N6O6S — CID 156589831

IUPAC2-[[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
SMILESCOc1ccc(C2NC(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)C3C(=O)N(C)C(=O)N(C)C3N2)cc1
InChIInChI=1S/C23H26N6O6S/c1-27-20-18(22(31)28(2)23(27)32)21(26-19(25-20)13-4-10-16(35-3)11-5-13)36-12-17(30)24-14-6-8-15(9-7-14)29(33)34/h4-11,18-21,25-26H,12H2,1-3H3,(H,24,30)
InChIKeyRTOOQRKMGDOHJW-UHFFFAOYSA-N
MW514.56 g/mol
LogP1.96
Rot. Bonds7

About 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

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 (PubChem CID 156589831) has the molecular formula C23H26N6O6S and a molecular weight of 514.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID156589831
Molecular FormulaC23H26N6O6S
Molecular Weight514.56 g/mol
Exact Mass514.16
IUPAC Name2-[[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
SMILESCOc1ccc(C2NC(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)C3C(=O)N(C)C(=O)N(C)C3N2)cc1
InChIInChI=1S/C23H26N6O6S/c1-27-20-18(22(31)28(2)23(27)32)21(26-19(25-20)13-4-10-16(35-3)11-5-13)36-12-17(30)24-14-6-8-15(9-7-14)29(33)34/h4-11,18-21,25-26H,12H2,1-3H3,(H,24,30)
InChIKeyRTOOQRKMGDOHJW-UHFFFAOYSA-N
XLogP1.96
TPSA146.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2NC(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)C3C(=O)N(C)C(=O)N(C)C3N2)cc1.
What is the InChIKey of 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?
The InChIKey is RTOOQRKMGDOHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O6S/c1-27-20-18(22(31)28(2)23(27)32)21(26-19(25-20)13-4-10-16(35-3)11-5-13)36-12-17(30)24-14-6-8-15(9-7-14)29(33)34/h4-11,18-21,25-26H,12H2,1-3H3,(H,24,30).
What are the key properties of 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?
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 has a molecular weight of 514.56 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156589831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).