(6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H26N6OS — CID 41000215

About (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 41000215) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 41000215
• Molecular Formula: C27H26N6OS
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.19
• IUPAC Name: (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(C)n(-c3ccc([C@H](C)CC)cc3)c2C)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C27H26N6OS/c1-5-16(2)19-8-10-22(11-9-19)32-17(3)13-21(18(32)4)14-23-24(28)33-27(30-25(23)34)35-26(31-33)20-7-6-12-29-15-20/h6-16,28H,5H2,1-4H3/b23-14+,28-24-/t16-/m1/s1
• InChIKey: UXUQPYYLQCQFGZ-ZUZOGBGKSA-N
• XLogP: 5.67
• TPSA: 86.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 41000215) is (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3ccc([C@H](C)CC)cc3)c2C)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

What is the InChIKey of (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is UXUQPYYLQCQFGZ-ZUZOGBGKSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-5-16(2)19-8-10-22(11-9-19)32-17(3)13-21(18(32)4)14-23-24(28)33-27(30-25(23)34)35-26(31-33)20-7-6-12-29-15-20/h6-16,28H,5H2,1-4H3/b23-14+,28-24-/t16-/m1/s1.

What are the key properties of (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 482.61 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 41000215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).