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-[2-(trifluoromethyl)phenyl]acetamide

C23H23F3N6O5S — CID 73329317

IUPAC2-[[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)Nc3ccccc3C(F)(F)F)NC(c3ccc([N+](=O)[O-])cc3)NC2N(C)C1=O
InChIInChI=1S/C23H23F3N6O5S/c1-30-19-17(21(34)31(2)22(30)35)20(29-18(28-19)12-7-9-13(10-8-12)32(36)37)38-11-16(33)27-15-6-4-3-5-14(15)23(24,25)26/h3-10,17-20,28-29H,11H2,1-2H3,(H,27,33)
InChIKeyVEGQHPYJNDADGS-UHFFFAOYSA-N
MW552.54 g/mol
LogP2.97
Rot. Bonds6

About 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-[2-(trifluoromethyl)phenyl]acetamide

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-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 73329317) has the molecular formula C23H23F3N6O5S and a molecular weight of 552.54 g/mol. Its IUPAC name is 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-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID73329317
Molecular FormulaC23H23F3N6O5S
Molecular Weight552.54 g/mol
Exact Mass552.14
IUPAC Name2-[[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)Nc3ccccc3C(F)(F)F)NC(c3ccc([N+](=O)[O-])cc3)NC2N(C)C1=O
InChIInChI=1S/C23H23F3N6O5S/c1-30-19-17(21(34)31(2)22(30)35)20(29-18(28-19)12-7-9-13(10-8-12)32(36)37)38-11-16(33)27-15-6-4-3-5-14(15)23(24,25)26/h3-10,17-20,28-29H,11H2,1-2H3,(H,27,33)
InChIKeyVEGQHPYJNDADGS-UHFFFAOYSA-N
XLogP2.97
TPSA136.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 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-[2-(trifluoromethyl)phenyl]acetamide (CID 73329317) is 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-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 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-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 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-[2-(trifluoromethyl)phenyl]acetamide is CN1C(=O)C2C(SCC(=O)Nc3ccccc3C(F)(F)F)NC(c3ccc([N+](=O)[O-])cc3)NC2N(C)C1=O.
What is the InChIKey of 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-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VEGQHPYJNDADGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O5S/c1-30-19-17(21(34)31(2)22(30)35)20(29-18(28-19)12-7-9-13(10-8-12)32(36)37)38-11-16(33)27-15-6-4-3-5-14(15)23(24,25)26/h3-10,17-20,28-29H,11H2,1-2H3,(H,27,33).
What are the key properties of 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-[2-(trifluoromethyl)phenyl]acetamide?
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-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 552.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 73329317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).