benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate

C25H29N7O3S — CID 137090953

About benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate

benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 137090953) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate
• PubChem CID: 137090953
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate
• SMILES: CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCCNC(=O)OCc3ccccc3)nc2N1
• InChI: InChI=1S/C25H29N7O3S/c1-16-20(22(26)33)21(18-9-11-19(12-10-18)31(2)3)32-23(28-16)29-24(30-32)36-14-13-27-25(34)35-15-17-7-5-4-6-8-17/h4-12,21H,13-15H2,1-3H3,(H2,26,33)(H,27,34)(H,28,29,30)
• InChIKey: GDRUISNVWPMHJS-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 127.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate (CID 137090953) is benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate is CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCCNC(=O)OCc3ccccc3)nc2N1.

What is the InChIKey of benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate?

The InChIKey is GDRUISNVWPMHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-16-20(22(26)33)21(18-9-11-19(12-10-18)31(2)3)32-23(28-16)29-24(30-32)36-14-13-27-25(34)35-15-17-7-5-4-6-8-17/h4-12,21H,13-15H2,1-3H3,(H2,26,33)(H,27,34)(H,28,29,30).

What are the key properties of benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate?

benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 507.62 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 137090953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).