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

C25H31N5O3S — CID 73450994

IUPAC2-[[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
SMILESCc1cccc(C2NC(SCC(=O)NCCc3ccccc3)C3C(=O)N(C)C(=O)N(C)C3N2)c1
InChIInChI=1S/C25H31N5O3S/c1-16-8-7-11-18(14-16)21-27-22-20(24(32)30(3)25(33)29(22)2)23(28-21)34-15-19(31)26-13-12-17-9-5-4-6-10-17/h4-11,14,20-23,27-28H,12-13,15H2,1-3H3,(H,26,31)
InChIKeyOBRJZIDGGYXSKH-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.07
Rot. Bonds7

About 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

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 (PubChem CID 73450994) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID73450994
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name2-[[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
SMILESCc1cccc(C2NC(SCC(=O)NCCc3ccccc3)C3C(=O)N(C)C(=O)N(C)C3N2)c1
InChIInChI=1S/C25H31N5O3S/c1-16-8-7-11-18(14-16)21-27-22-20(24(32)30(3)25(33)29(22)2)23(28-21)34-15-19(31)26-13-12-17-9-5-4-6-10-17/h4-11,14,20-23,27-28H,12-13,15H2,1-3H3,(H,26,31)
InChIKeyOBRJZIDGGYXSKH-UHFFFAOYSA-N
XLogP2.07
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C2NC(SCC(=O)NCCc3ccccc3)C3C(=O)N(C)C(=O)N(C)C3N2)c1.
What is the InChIKey of 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?
The InChIKey is OBRJZIDGGYXSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-16-8-7-11-18(14-16)21-27-22-20(24(32)30(3)25(33)29(22)2)23(28-21)34-15-19(31)26-13-12-17-9-5-4-6-10-17/h4-11,14,20-23,27-28H,12-13,15H2,1-3H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 481.62 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73450994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).