(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C24H21BrF3N7O2 — CID 170347119

About (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170347119) has the molecular formula C24H21BrF3N7O2 and a molecular weight of 576.38 g/mol. Its IUPAC name is (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 170347119
• Molecular Formula: C24H21BrF3N7O2
• Molecular Weight: 576.38 g/mol
• Exact Mass: 575.09
• IUPAC Name: (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: C[C@@H]1Cc2c(nc(NN)n(-c3ccc4c(c3)ncn4C)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H21BrF3N7O2/c1-12-7-15-19(10-34(12)21(36)13-3-5-17(25)16(8-13)24(26,27)28)31-23(32-29)35(22(15)37)14-4-6-20-18(9-14)30-11-33(20)2/h3-6,8-9,11-12H,7,10,29H2,1-2H3,(H,31,32)/t12-/m1/s1
• InChIKey: SZXWQBIAEVXVHZ-GFCCVEGCSA-N
• XLogP: 3.77
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.38
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 170347119) is (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is C[C@@H]1Cc2c(nc(NN)n(-c3ccc4c(c3)ncn4C)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

What is the InChIKey of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is SZXWQBIAEVXVHZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H21BrF3N7O2/c1-12-7-15-19(10-34(12)21(36)13-3-5-17(25)16(8-13)24(26,27)28)31-23(32-29)35(22(15)37)14-4-6-20-18(9-14)30-11-33(20)2/h3-6,8-9,11-12H,7,10,29H2,1-2H3,(H,31,32)/t12-/m1/s1.

What are the key properties of (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 576.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-hydrazinyl-6-methyl-3-(1-methylbenzimidazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170347119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).